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

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

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3085 -12 A1 3097  
2 A1 3051 36 A1 3015  
3 A1 3031 1 A1 3030  
4 A1 3000 -15 A1 3015  
5 A1 1702 80 A1 1622  
6 A1 1602 32 A1 1570  
7 A1 1401 9 A1 1392  
8 A1 1314 -0 A1 1314  
9 A1 1250 68 A1 1182  
10 A1 1066 -17 A1 1083  
11 A1 858 -278 A1 1136  
12 A1 381 -12 A1 393  
13 A1 164 -3 A1 167  
14 A2 1030 52 A2 978  
15 A2 993 73 A2 920  
16 A2 962 79 A2 883  
17 A2 723 14 A2 709  
18 A2 338 7 A2 331  
19 A2 144 -120 A2 264  
20 B1 1013 23 B1 990  
21 B1 966 56 B1 910  
22 B1 837 19 B1 818  
23 B1 593 4 B1 589  
24 B1 94 -264 B1 358  
25 B2 3084 -16 B2 3100  
26 B2 3034 -46 B2 3080  
27 B2 3011 -39 B2 3050  
28 B2 3000 -50 B2 3050  
29 B2 1661 49 B2 1612  
30 B2 1450 -2 B2 1452  
31 B2 1352 -3 B2 1355  
32 B2 1278 -2 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 929 -21 B2 950  
35 B2 661 182 B2 479  
36 B2 342 99 B2 243  
The calculated vibrational frequencies were scaled by 0.9106

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.