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

PBEPBE/STO-3G

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 3486 3185   88 A1   3097  
2 A1 3389 3097   82 A1   3015  
3 A1 3381 3089   59 A1   3030  
4 A1 3331 3043   28 A1   3015  
5 A1 1739 1589   -33 A1   1622  
6 A1 1696 1549   -21 A1   1570  
7 A1 1507 1377   -15 A1   1392  
8 A1 1386 1267   -47 A1   1314  
9 A1 1320 1206   24 A1   1182  
10 A1 1132 1034   -49 A1   1083  
11 A1 923 843   -293 A1   1136  
12 A1 393 359   -34 A1   393  
13 A1 163 149   -18 A1   167  
14 A2 1080 987   9 A2   978  
15 A2 1002 915   -5 A2   920  
16 A2 925 845   -38 A2   883  
17 A2 742 678   -31 A2   709  
18 A2 325 297   -34 A2   331  
19 A2 166 152   -112 A2   264  
20 B1 1070 978   -12 B1   990  
21 B1 925 845   -65 B1   910  
22 B1 851 778   -40 B1   818  
23 B1 612 559   -30 B1   589  
24 B1 102 93   -265 B1   358  
25 B2 3486 3185   85 B2   3100  
26 B2 3384 3092   12 B2   3080  
27 B2 3363 3073   23 B2   3050  
28 B2 3330 3042   -8 B2   3050  
29 B2 1754 1602   -10 B2   1612  
30 B2 1558 1424   -28 B2   1452  
31 B2 1449 1323   -32 B2   1355  
32 B2 1353 1236   -44 B2   1280  
33 B2 1249 1141   -7 B2   1148  
34 B2 996 910   -40 B2   950  
35 B2 694 634   155 B2   479  
36 B2 352 321   78 B2   243  
The calculated vibrational frequencies were scaled by 0.9136

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.