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

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

MP2/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3127 30 A1 3097  
2 A1 3063 48 A1 3015  
3 A1 3038 8 A1 3030  
4 A1 3030 15 A1 3015  
5 A1 1607 -15 A1 1622  
6 A1 1531 -39 A1 1570  
7 A1 1366 -26 A1 1392  
8 A1 1279 -35 A1 1314  
9 A1 1223 41 A1 1182  
10 A1 1041 -42 A1 1083  
11 A1 853 -283 A1 1136  
12 A1 369 -24 A1 393  
13 A1 160 -7 A1 167  
14 A2 990 12 A2 978  
15 A2 928 8 A2 920  
16 A2 884 1 A2 883  
17 A2 700 -9 A2 709  
18 A2 314 -17 A2 331  
19 A2 140 -124 A2 264  
20 B1 985 -5 B1 990  
21 B1 886 -24 B1 910  
22 B1 809 -9 B1 818  
23 B1 581 -8 B1 589  
24 B1 96 -262 B1 358  
25 B2 3126 26 B2 3100  
26 B2 3049 -31 B2 3080  
27 B2 3030 -20 B2 3050  
28 B2 3018 -32 B2 3050  
29 B2 1585 -27 B2 1612  
30 B2 1414 -38 B2 1452  
31 B2 1314 -41 B2 1355  
32 B2 1237 -43 B2 1280  
33 B2 1152 4 B2 1148  
34 B2 917 -33 B2 950  
35 B2 645 166 B2 479  
36 B2 326 83 B2 243  
The calculated vibrational frequencies were scaled by 0.9445

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.