Isoniazid N-Cyclopentylidenepyridine-4-carbohydrazide parameters Bond lengths Parameters Calculated Parameters Calculated Exp. LANL2DZ 6-311 G (d, p) Wilson GF (literature) LANL2DZ 6-311 G (d, p)
(1, 2)1.4036 1.3933 (1.470)
(1, 2)1.4054 1.3905 (1.3801)
(1, 6)1.3599 1.3355 (1.358)
(1, 6)1.3596 1.3381 (1.3309)
(1, 7)1.0866 1.0866 (1.100)
(1, 7)1.0865 1.0862 (0.95)
(2, 3)1.4146 1.3965 (1.420)
(2, 3)1.4100 1.3954 (1.3836)
(2, 8)1.0845 1.0788 (1.100)
(2, 8)1.0850 1.0824 (0.95)
(3, 4)1.4124 1.3972 (1.420)
(3, 4)1.4119 1.397 (1.3904)
(3, 11)1.5098 1.5067 (1.517)
(3, 11)1.5114 1.5098 (1.4973)
(4, 5)1.4088 1.3903 (1.420)
(4, 5)1.4079 1.3937 (1.3768)
(4, 9)1.0806 1.0822 (1.100)
(4, 9)1.0868 1.084 (0.95)
(5, 6)1.3563 1.3373 (1.358)
(5, 6)1.3564 1.3346 (1.3360)
(5, 10)1.0872 1.0864 (1.100)
(5, 10)1.0870 1.0866 (0.95)
(11, 12)1.2625 1.2198 (1.208)
(11, 12)1.2496 1.2106 (1.2249)
(11, 13)1.3903 1.377 (1.369)
(11, 13)1.3920 1.3825 (1.3484)
(13, 16)1.0203 1.0161 (1.012)
(13, 14)1.3977 1.369 (1.3961)
(13, 17)1.4052 1.402 (1.352)
(13, 15)1.0175 1.0129 (0.889)
(14, 17)1.0170 1.0152 (—)
(14, 16)1.2980 1.275 (1.2759)
(15, 17)1.0170 1.0142 (—)
(16, 17)1.5220 1.5146 (1.5076) — — — —
(16, 20)1.5329 1.5238 (1.5035) — — — —
(17, 18)1.5495 1.5388 (1.5243) — — — —
(17, 21)1.1002 1.0975 (0.99) — — — —
(17, 22)1.0942 1.0904 (0.99) — — — —
(18, 19)1.5529 1.5413 (1.5227) — — — —
(18, 23)1.0985 1.0952 (0.99) — — — —
(18, 24)1.0955 1.0915 (0.99) — — — —
(19, 20)1.5537 1.5438 (1.5333) — — — —
(19, 25)1.0955 1.0915 (0.99) — — — —
(19, 26)1.0983 1.0946 (0.99) — — — —
(20, 27)1.1020 1.0983 (0.99) — — — —
(20, 28)1.1001 1.0955 (0.99) Bond angles Parameters LANL2DZ 6-311 G (d, p) Wilson GF Parameters LANL2DZ 6-311 G (d, p) Exp.
(2, 1, 6)123.156 124.085 (128.1)
(2, 1, 6)123.207 123.7612 (124.11)
(2, 1, 7)120.854 119.882 (115.9)
(2, 1, 7)120.864 120.2359 (117.9)
(6, 1, 7)115.989 116.031 (115.9)
(6, 1, 7)115.927 116.0026 (117.9)
(1, 2, 3)119.423 118.609 (113.4)
(1, 2, 3)119.086 118.8914 (118.76)
(1, 2, 8)121.333 121.238 (123.3)
(1, 2, 8)121.357 121.5728 (120.6)
(3, 2, 8)119.243 120.148 (123.3)
(3, 2, 8)119.553 119.5347 (120.6)
(2, 3, 4)117.688 117.644 (120.0)
(2, 3, 4)118.003 117.7332 (118.04)
(2, 3, 11)115.580 116.359 (119.9)
(2, 3, 11)117.887 117.7499 (119.94)
(4, 3, 11)126.731 125.851 (119.9)
(4, 3, 1)124.079 124.4757 (121.87)
(3, 4, 5)118.793 116.359 (120.0)
(3, 4, 5)118.940 118.7973 (118.51)
(3, 4, 9)120.388 119.095 (119.90)
(3, 4, 9)122.012 121.7783 (120.7)
(5, 4, 9)120.818 119.585 (119.9)
(5, 4, 9)119.000 119.3816 (120.7)
(4, 5, 6)123.709 121.315 (123.5)
(4, 5, 6)123.267 123.7549 (124.23)
(4, 5, 10)120.395 120.222 (118.2)
(4, 5, 1)120.733 120.095 (117.9)
(6, 5, 10)115.895 116.119 (118.2)
(6, 5, 1)115.997 116.1492 (117.9)
(1, 6, 5)117.229 116.890 (115.9)
(1, 6, 5)117.480 117.0429 (116.34)
(3, 11, 12)120.109 120.608 (123.5)
(3, 11, 12)121.407 121.7922 (121.01)
(3, 11, 13)123.160 120.465 (113.2)
(3, 11, 13)114.386 113.8995 (115.24)
(12, 11, 13)116.730 116.119 (123.10)
(12, 11, 13)124.194 124.3057 (123.71)
(11, 13, 16)112.897 110.815 (118.3)
(11, 13, 14)120.222 120.4885 (117.90)
(11, 13, 17)127.415 123.657 (120.9)
(11, 13, 15)119.204 118.6787 (120.9)
(16, 13, 17)119.687 120.608 (120.9)
(14, 13, 15)120.413 120.0841 (121.2)
(13, 17, 14)113.970 112.315 (—)
(13, 14, 16)117.618 117.4204 (116.39)
(13, 17, 15)113.972 109.553 (—)
(14, 16, 17)120.864 121.3315 (120.59)
(14, 17, 15)115.002 109.146 (—)
(14, 16, 20)129.064 128.9664 (129.82) — — — —
(17, 16, 20)110.061 109.6831 (109.59) — — — —
(16, 17, 18)103.828 103.7083 (103.49) — — — —
(16, 17, 21)109.558 109.1963 (111.1) — — — —
(16, 17, 22)111.559 111.673 (111.1) — — — —
(18, 17, 21)110.424 110.1309 (111.1) — — — —
(18, 17, 22)114.254 114.7737 (111.1) — — — —
(21, 17, 22)107.188 107.2821 (109) — — — —
(17, 18, 19)103.849 103.6438 (103.09) — — — —
(17, 18, 23)110.096 109.8783 (111.1) — — — —
(17, 18, 24)112.690 113.1144 (111.1) — — — —
(19, 18, 23)110.044 109.8696 (111.1) — — — —
(19, 18, 24)112.485 112.7897 (111.1) — — — —
(23, 18, 24)107.663 107.5175 (109.1) — — — —
(18, 19, 20)104.367 104.3214 (103.63) — — — —
(18, 19, 25)112.900 113.1836 (111) — — — —
(18, 19, 26)109.818 109.665 (111) — — — —
(20, 19, 25)112.372 112.7006 (111) — — — —
(20, 19, 26)109.763 109.5735 (111) — — — —
(25, 19, 26)107.597 107.3627 (109) — — — —
(16, 20, 19)104.150 104.3483 (103.78) — — — —
(16, 20, 27)109.9266 109.6136 (111) — — — —
(16, 20, 28)112.6795 112.4489 (111) — — — —
(19, 20, 27)110.6596 110.8512 (111) — — — —
(19, 20, 28)112.2491 112.6471 (111) — — — —
(27, 20, 28)107.209 106.9667 (109)