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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3116 19 A1 3097  
2 A1 3046 31 A1 3015  
3 A1 3034 4 A1 3030  
4 A1 3023 8 A1 3015  
5 A1 1645 23 A1 1622  
6 A1 1575 5 A1 1570  
7 A1 1404 12 A1 1392  
8 A1 1314 0 A1 1314  
9 A1 1266 84 A1 1182  
10 A1 1077 -6 A1 1083  
11 A1 870 -266 A1 1136  
12 A1 382 -11 A1 393  
13 A1 158 -9 A1 167  
14 A2 1010 32 A2 978  
15 A2 969 49 A2 920  
16 A2 921 38 A2 883  
17 A2 711 2 A2 709  
18 A2 323 -8 A2 331  
19 A2 144 -120 A2 264  
20 B1 998 8 B1 990  
21 B1 928 18 B1 910  
22 B1 825 7 B1 818  
23 B1 585 -4 B1 589  
24 B1 98 -260 B1 358  
25 B2 3116 16 B2 3100  
26 B2 3033 -47 B2 3080  
27 B2 3022 -28 B2 3050  
28 B2 3012 -38 B2 3050  
29 B2 1630 18 B2 1612  
30 B2 1451 -1 B2 1452  
31 B2 1359 4 B2 1355  
32 B2 1278 -2 B2 1280  
33 B2 1189 41 B2 1148  
34 B2 944 -6 B2 950  
35 B2 673 194 B2 479  
36 B2 340 97 B2 243  
The calculated vibrational frequencies were scaled by 0.9466

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.