Table 6: Comparison of the molecular bond lengths, dipole moment, and total energy of trans-propenal calculated by various methods and basis sets with the experimental values.

ModelsBasis setsBond lengths between Dipole Moment (D) Energy (eV)
1C–2H1C–3H1C–4C4C–5H4C–6C6C–7H6C–8O

6-31+g(d, p)1.0881.0851.3401.0871.4741.1121.2183.515−5220.511
B3LYP6-31++g(d, 2p)1.0871.0841.3401.0861.4741.1111.2183.502−5220.755
6-311++g(d, 2p)
1.084
1.081
1.335
1.083
1.474
1.109
1.211
3.464
−5221.979

6-31g1.0881.0841.3411.0861.4651.1061.2393.542−5216.647
B3PW916-31++g(d, 2p)1.0851.0821.3341.0841.4711.1111.2083.491−5218.334
6-311+g(d, 2p)
1.085
1.082
1.334
1.084
1.417
1.111
1.208
3.434
−5219.694

6-31g1.0861.0831.3391.0851.4631.1041.2363.564−5217.218
MPW1PW916-31++g(d, 2p)1.0861.0831.3361.0851.4701.1101.2133.481−5219.204
6-311++g(d, 2p)
1.084
1.081
1.332
1.083
1.469
1.109
1.205
3.443
−5220.238

6-311g1.0931.0901.3481.0921.4671.1151.2503.392−5213.844
PBEPBE6-31++g(d, 2p)1.0961.0921.3491.0951.4751.1231.2283.394−5214.252
6-311++g(d, 2p)
1.093
1.089
1.344
1.092
1.474
1.121
1.221
3.367
−5215.531

Expt.p1.0891.0811.3411.0841.4681.1131.2153.117

pRef. [13].