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

mPW1PW91/aug-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 3270 3133   36 A1   3097  
2 A1 3203 3070   55 A1   3015  
3 A1 3191 3058   28 A1   3030  
4 A1 3168 3036   21 A1   3015  
5 A1 1715 1644   22 A1   1622  
6 A1 1641 1572   2 A1   1570  
7 A1 1428 1368   -24 A1   1392  
8 A1 1337 1281   -33 A1   1314  
9 A1 1282 1228   46 A1   1182  
10 A1 1098 1053   -30 A1   1083  
11 A1 903 865   -271 A1   1136  
12 A1 395 378   -15 A1   393  
13 A1 163 156   -11 A1   167  
14 A2 1047 1004   26 A2   978  
15 A2 999 957   37 A2   920  
16 A2 947 908   25 A2   883  
17 A2 739 708   -1 A2   709  
18 A2 338 324   -7 A2   331  
19 A2 174 167   -97 A2   264  
20 B1 1027 984   -6 B1   990  
21 B1 950 911   1 B1   910  
22 B1 852 816   -2 B1   818  
23 B1 606 581   -8 B1   589  
24 B1 106 101   -257 B1   358  
25 B2 3269 3133   33 B2   3100  
26 B2 3192 3059   -21 B2   3080  
27 B2 3172 3040   -10 B2   3050  
28 B2 3167 3035   -15 B2   3050  
29 B2 1699 1628   16 B2   1612  
30 B2 1484 1422   -30 B2   1452  
31 B2 1380 1323   -32 B2   1355  
32 B2 1303 1248   -32 B2   1280  
33 B2 1216 1165   17 B2   1148  
34 B2 966 925   -25 B2   950  
35 B2 688 659   180 B2   479  
36 B2 349 335   92 B2   243  
The calculated vibrational frequencies were scaled by 0.9583

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.