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

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

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3070 -27 A1 3097  
2 A1 3033 18 A1 3015  
3 A1 3014 -16 A1 3030  
4 A1 2994 -21 A1 3015  
5 A1 1707 85 A1 1622  
6 A1 1611 41 A1 1570  
7 A1 1412 20 A1 1392  
8 A1 1321 7 A1 1314  
9 A1 1258 76 A1 1182  
10 A1 1069 -14 A1 1083  
11 A1 854 -282 A1 1136  
12 A1 378 -15 A1 393  
13 A1 162 -5 A1 167  
14 A2 1036 58 A2 978  
15 A2 996 76 A2 920  
16 A2 959 76 A2 883  
17 A2 720 11 A2 709  
18 A2 332 1 A2 331  
19 A2 127 -137 A2 264  
20 B1 1021 31 B1 990  
21 B1 962 52 B1 910  
22 B1 836 18 B1 818  
23 B1 590 1 B1 589  
24 B1 88 -270 B1 358  
25 B2 3069 -31 B2 3100  
26 B2 3015 -65 B2 3080  
27 B2 2996 -54 B2 3050  
28 B2 2989 -61 B2 3050  
29 B2 1671 59 B2 1612  
30 B2 1459 7 B2 1452  
31 B2 1362 7 B2 1355  
32 B2 1284 4 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 929 -21 B2 950  
35 B2 657 178 B2 479  
36 B2 339 96 B2 243  
The calculated vibrational frequencies were scaled by 0.8985

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.