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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 3111   14 A1   3097  
2 A1 3193 3048   33 A1   3015  
3 A1 3169 3025   -5 A1   3030  
4 A1 3164 3020   5 A1   3015  
5 A1 1681 1604   -18 A1   1622  
6 A1 1621 1547   -23 A1   1570  
7 A1 1495 1427   35 A1   1392  
8 A1 1404 1340   26 A1   1314  
9 A1 1337 1276   94 A1   1182  
10 A1 1144 1092   9 A1   1083  
11 A1 886 845   -291 A1   1136  
12 A1 407 389   -4 A1   393  
13 A1 176 168   1 A1   167  
14 A2 1027 980   2 A2   978  
15 A2 960 916   -4 A2   920  
16 A2 940 897   14 A2   883  
17 A2 720 687   -22 A2   709  
18 A2 326 311   -20 A2   331  
19 A2 125 120   -144 A2   264  
20 B1 1030 983   -7 B1   990  
21 B1 941 898   -12 B1   910  
22 B1 831 794   -24 B1   818  
23 B1 591 564   -25 B1   589  
24 B1 90 86   -272 B1   358  
25 B2 3259 3110   10 B2   3100  
26 B2 3178 3033   -47 B2   3080  
27 B2 3167 3022   -28 B2   3050  
28 B2 3141 2998   -52 B2   3050  
29 B2 1667 1591   -21 B2   1612  
30 B2 1547 1476   24 B2   1452  
31 B2 1448 1382   27 B2   1355  
32 B2 1364 1302   22 B2   1280  
33 B2 1232 1176   28 B2   1148  
34 B2 985 940   -10 B2   950  
35 B2 706 674   195 B2   479  
36 B2 366 349   106 B2   243  
The calculated vibrational frequencies were scaled by 0.9545

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.