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

MP2/cc-pVDZ

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 3297 3141   44 A1   3097  
2 A1 3226 3072   57 A1   3015  
3 A1 3203 3051   21 A1   3030  
4 A1 3188 3036   21 A1   3015  
5 A1 1705 1624   2 A1   1622  
6 A1 1618 1541   -29 A1   1570  
7 A1 1431 1363   -29 A1   1392  
8 A1 1335 1271   -43 A1   1314  
9 A1 1277 1216   34 A1   1182  
10 A1 1095 1043   -40 A1   1083  
11 A1 903 860   -276 A1   1136  
12 A1 390 371   -22 A1   393  
13 A1 166 158   -9 A1   167  
14 A2 1024 976   -2 A2   978  
15 A2 949 904   -16 A2   920  
16 A2 910 866   -17 A2   883  
17 A2 714 680   -29 A2   709  
18 A2 321 306   -25 A2   331  
19 A2 143 136   -128 A2   264  
20 B1 1019 971   -19 B1   990  
21 B1 911 868   -42 B1   910  
22 B1 834 794   -24 B1   818  
23 B1 600 571   -18 B1   589  
24 B1 99 95   -263 B1   358  
25 B2 3297 3140   40 B2   3100  
26 B2 3212 3059   -21 B2   3080  
27 B2 3187 3036   -14 B2   3050  
28 B2 3181 3030   -20 B2   3050  
29 B2 1680 1600   -12 B2   1612  
30 B2 1486 1415   -37 B2   1452  
31 B2 1377 1312   -43 B2   1355  
32 B2 1295 1234   -46 B2   1280  
33 B2 1213 1155   7 B2   1148  
34 B2 966 920   -30 B2   950  
35 B2 681 648   169 B2   479  
36 B2 346 330   87 B2   243  
The calculated vibrational frequencies were scaled by 0.9525

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.