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

MP2/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3259 3100   3 A1   3097  
2 A1 3193 3037   22 A1   3015  
3 A1 3169 3015   -15 A1   3030  
4 A1 3164 3010   -5 A1   3015  
5 A1 1681 1599   -23 A1   1622  
6 A1 1621 1542   -28 A1   1570  
7 A1 1495 1422   30 A1   1392  
8 A1 1404 1336   22 A1   1314  
9 A1 1337 1272   90 A1   1182  
10 A1 1144 1089   6 A1   1083  
11 A1 886 843   -293 A1   1136  
12 A1 407 387   -6 A1   393  
13 A1 176 167   0 A1   167  
14 A2 1027 977   -1 A2   978  
15 A2 960 913   -7 A2   920  
16 A2 940 894   11 A2   883  
17 A2 720 685   -24 A2   709  
18 A2 326 310   -21 A2   331  
19 A2 125 119   -145 A2   264  
20 B1 1030 980   -10 B1   990  
21 B1 941 895   -15 B1   910  
22 B1 831 791   -27 B1   818  
23 B1 591 563   -26 B1   589  
24 B1 89 85   -273 B1   358  
25 B2 3259 3100   -0 B2   3100  
26 B2 3178 3023   -57 B2   3080  
27 B2 3167 3012   -38 B2   3050  
28 B2 3141 2988   -62 B2   3050  
29 B2 1667 1586   -26 B2   1612  
30 B2 1547 1471   19 B2   1452  
31 B2 1448 1378   23 B2   1355  
32 B2 1364 1298   18 B2   1280  
33 B2 1232 1172   24 B2   1148  
34 B2 985 937   -13 B2   950  
35 B2 706 672   193 B2   479  
36 B2 365 348   105 B2   243  
The calculated vibrational frequencies were scaled by 0.9513

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.