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

HF/CEP-121G*

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 3397 3069   -28 A1   3097  
2 A1 3359 3035   20 A1   3015  
3 A1 3340 3018   -12 A1   3030  
4 A1 3303 2984   -31 A1   3015  
5 A1 1854 1675   53 A1   1622  
6 A1 1747 1578   8 A1   1570  
7 A1 1545 1396   4 A1   1392  
8 A1 1445 1306   -8 A1   1314  
9 A1 1374 1241   59 A1   1182  
10 A1 1170 1057   -26 A1   1083  
11 A1 935 844   -292 A1   1136  
12 A1 412 373   -20 A1   393  
13 A1 177 160   -7 A1   167  
14 A2 1134 1024   46 A2   978  
15 A2 1086 981   61 A2   920  
16 A2 1053 951   68 A2   883  
17 A2 785 709   0 A2   709  
18 A2 367 332   1 A2   331  
19 A2 142 128   -136 A2   264  
20 B1 1119 1011   21 B1   990  
21 B1 1056 954   44 B1   910  
22 B1 914 826   8 B1   818  
23 B1 648 585   -4 B1   589  
24 B1 99 90   -268 B1   358  
25 B2 3395 3067   -33 B2   3100  
26 B2 3340 3017   -63 B2   3080  
27 B2 3317 2997   -53 B2   3050  
28 B2 3302 2983   -67 B2   3050  
29 B2 1813 1638   26 B2   1612  
30 B2 1601 1446   -6 B2   1452  
31 B2 1487 1344   -11 B2   1355  
32 B2 1404 1269   -11 B2   1280  
33 B2 1285 1160   12 B2   1148  
34 B2 1016 918   -32 B2   950  
35 B2 718 648   169 B2   479  
36 B2 371 335   92 B2   243  
The calculated vibrational frequencies were scaled by 0.9034

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.