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Journal of Spectroscopy
/
2013
/
Article
/
Tab 3
/
Research Article
Infrared Optical Constants and Computational Studies of Neat Liquid
-Butylethylether
Table 3
PED table for the major conformer (“TG−T T”) of NBEE.
Calculated frequency (cm
−1
)
Mode
(%)
Mode
(%)
Mode
(%)
Mode
(%)
Mode
(%)
Mode
(%)
Mode
(%)
Harmonic
Anharmonic
1
72.2
59.4
52
(48)
54
(22)
53
(10)
2
73.9
80.2
55
(59)
54
(13)
52
(6)
37
(6)
3
78.3
68.1
53
(71)
42
(10)
4
140.5
134.1
52
(35)
−54
(28)
−53
(7)
37
(6)
42
(6)
5
210.4
210.8
57
(29)
−32
(20)
−54
(15)
−37
(13)
55
(9)
6
244.1
229.1
51
(69)
−56
(11)
−42
(6)
7
249.9
245.2
56
(68)
51
(16)
−54
(6)
8
272.3
273.9
47
(38)
−42
(33)
−54
(6)
53
(5)
9
329.5
327.9
47
(27)
37
(18)
57
(12)
8
(10)
42
(9)
10
442.7
440.6
32
(50)
−37
(12)
−24
(11)
57
(11)
11
540.1
535.0
37
(23)
−42
(18)
−47
(11)
57
(9)
43
(8)
12
747.7
750.9
48
(45)
43
(26)
30
(10)
13
830.9
823.1
25
(41)
−33
(37)
−35
(13)
14
842.1
828.1
30
(20)
−43
(17)
48
(10)
2
(9)
1
(8)
−50
(7)
24
(6)
15
859.5
843.9
11
(32)
29
(16)
14
(9)
−38
(8)
8
(8)
16
922.2
906.0
24
(24)
1
(15)
−30
(11)
5
(10)
50
(8)
43
(8)
−37
(6)
17
987.9
972.6
38
(30)
29
(28)
−44
(9)
−49
(8)
−40
(6)
18
995.3
975.1
5
(16)
−2
(15)
−8
(14)
45
(13)
30
(10)
−50
(9)
19
1054.7
1028.9
14
(52)
−5
(11)
2
(9)
−8
(8)
−11
(7)
20
1087.1
1062.8
5
(23)
8
(17)
−1
(15)
14
(13)
−11
(12)
21
1129.6
1100.4
24
(19)
−5
(14)
−11
(13)
8
(11)
32
(8)
−2
(6)
29
(6)
22
1165.1
1126.7
1
(41)
−2
(40)
23
1167.1
1141.0
38
(20)
−29
(16)
11
(13)
24
(7)
−42
(7)
−47
(6)
24
1190.0
1162.4
33
(18)
25
(11)
−43
(9)
24
(8)
48
(7)
−1
(6)
−30
(5)
25
1203.9
1177.6
33
(30)
25
(16)
38
(11)
43
(8)
−48
(6)
26
1268.7
1237.6
40
(41)
45
(14)
−30
(11)
48
(8)
−50
(8)
27
1293.1
1258.7
40
(24)
−45
(21)
50
(14)
44
(9)
30
(6)
28
1309.9
1277.9
35
(84)
25
(10)
29
1339.9
1306.7
50
(40)
−49
(16)
45
(16)
−44
(11)
40
(6)
30
1345.9
1313.2
49
(30)
45
(16)
44
(16)
−40
(13)
50
(12)
31
1395.6
1364.2
34
(46)
39
(31)
21
(13)
32
1419.5
1382.6
44
(26)
−21
(23)
−49
(21)
39
(9)
11
(9)
33
1424.1
1389.6
21
(42)
44
(14)
−39
(12)
−49
(8)
−8
(7)
34
1430.5
1413.7
26
(82)
14
(10)
35
1462.3
1443.9
34
(35)
−39
(29)
−21
(9)
−5
(9)
−8
(5)
36
1491.4
1459.7
41
(88)
46
(5)
37
1498.7
1469.1
22
(69)
−23
(22)
−25
(8)
38
1510.0
1479.3
46
(48)
−28
(36)
−27
(7)
39
1515.1
1498.0
27
(75)
−28
(16)
−30
(8)
40
1516.5
1484.8
23
(55)
22
(18)
−31
(14)
−24
(6)
41
1523.3
1495.1
46
(45)
28
(33)
27
(7)
42
1526.4
1481.3
36
(64)
−31
(21)
43
1544.4
1502.1
31
(61)
36
(25)
44
2985.8
2863.6
6
(54)
7
(28)
−4
(8)
−3
(8)
45
2999.3
2828.0
4
(42)
3
(41)
6
(12)
46
3022.6
2877.3
7
(59)
−6
(31)
47
3029.5
2884.4
3
(48)
−4
(46)
48
3050.8
2944.8
10
(34)
13
(28)
9
(25)
12
(5)
49
3055.5
2919.9
13
(57)
−10
(24)
12
(6)
50
3058.4
2956.9
17
(36)
16
(29)
15
(24)
10
(7)
51
3074.6
3006.3
18
(40)
20
(30)
19
(30)
52
3094.0
2949.3
9
(56)
−10
(25)
−12
(17)
53
3113.3
2969.0
12
(43)
17
(20)
−16
(15)
9
(7)
−13
(7)
−10
(6)
54
3134.3
2988.8
16
(35)
−17
(29)
12
(25)
−13
(7)
55
3136.7
2993.0
15
(72)
−16
(14)
−17
(11)
56
3152.2
3005.6
18
(60)
−20
(21)
−19
(19)
57
3160.9
3011.5
19
(51)
−20
(48)
