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

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

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3138 41 A1 3097  
2 A1 3068 53 A1 3015  
3 A1 3057 27 A1 3030  
4 A1 3037 22 A1 3015  
5 A1 1657 35 A1 1622  
6 A1 1585 15 A1 1570  
7 A1 1360 -32 A1 1392  
8 A1 1277 -37 A1 1314  
9 A1 1228 46 A1 1182  
10 A1 1050 -33 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 377 -16 A1 393  
13 A1 157 -10 A1 167  
14 A2 999 21 A2 978  
15 A2 944 24 A2 920  
16 A2 890 7 A2 883  
17 A2 706 -3 A2 709  
18 A2 319 -12 A2 331  
19 A2 151 -113 A2 264  
20 B1 984 -6 B1 990  
21 B1 893 -17 B1 910  
22 B1 816 -2 B1 818  
23 B1 581 -8 B1 589  
24 B1 100 -258 B1 358  
25 B2 3137 37 B2 3100  
26 B2 3054 -26 B2 3080  
27 B2 3038 -12 B2 3050  
28 B2 3034 -16 B2 3050  
29 B2 1640 28 B2 1612  
30 B2 1415 -37 B2 1452  
31 B2 1317 -38 B2 1355  
32 B2 1235 -45 B2 1280  
33 B2 1162 14 B2 1148  
34 B2 924 -26 B2 950  
35 B2 657 178 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.9612

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.