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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H8 (1,3,5-Hexatriene, (Z)-)

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3121 24 A1 3097  
2 A1 3066 51 A1 3015  
3 A1 3039 9 A1 3030  
4 A1 3024 9 A1 3015  
5 A1 1627 5 A1 1622  
6 A1 1539 -31 A1 1570  
7 A1 1367 -25 A1 1392  
8 A1 1280 -34 A1 1314  
9 A1 1224 42 A1 1182  
10 A1 1041 -42 A1 1083  
11 A1 853 -283 A1 1136  
12 A1 366 -27 A1 393  
13 A1 160 -7 A1 167  
14 A2 976 -2 A2 978  
15 A2 894 -26 A2 920  
16 A2 788 -95 A2 883  
17 A2 674 -35 A2 709  
18 A2 318 -13 A2 331  
19 A2 148 -116 A2 264  
20 B1 980 -10 B1 990  
21 B1 812 -98 B1 910  
22 B1 792 -26 B1 818  
23 B1 580 -9 B1 589  
24 B1 105 -253 B1 358  
25 B2 3120 20 B2 3100  
26 B2 3053 -27 B2 3080  
27 B2 3022 -28 B2 3050  
28 B2 3008 -42 B2 3050  
29 B2 1597 -15 B2 1612  
30 B2 1423 -29 B2 1452  
31 B2 1313 -42 B2 1355  
32 B2 1237 -43 B2 1280  
33 B2 1163 15 B2 1148  
34 B2 910 -40 B2 950  
35 B2 638 159 B2 479  
36 B2 328 85 B2 243  
The calculated vibrational frequencies were scaled by 0.9494

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.