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Compare vibrational frequencies in CCCBDB for C6H8 (1,4-Cyclohexadiene)

CCD/6-311G*

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 Ag 3179 3036   4 Ag   3032  
2 Ag 3021 2885   63 Ag   2822  
3 Ag 1779 1699   19 Ag   1680  
4 Ag 1511 1443   17 Ag   1426  
5 Ag 1243 1188   29 Ag   1159  
6 Ag 873 834   -20 Ag   854  
7 Ag 543 519   -11 Ag   530  
8 Au 1241 1185   85 Au   1100  
9 Au 972 928   -72 Au   1000  
10 Au 370 354    Au     questionable (listed as 250)
11 B1g 3154 3012   -7 B1g   3019  
12 B1g 1440 1375   -2 B1g   1377  
13 B1g 1389 1326   -32 B1g   1358  
14 B1g 1069 1021    B1g      
15 B1g 579 553   -21 B1g   574  
16 B1u 3044 2907   32 B1u   2875  
17 B1u 1010 964   8 B1u   956  
18 B1u 634 605   -17 B1u   622  
19 B1u 89 85   -23 B1u   108  
20 B2g 3044 2908   31 B2g   2877  
21 B2g 1007 962    B2g      
22 B2g 958 915   -70 B2g   985  
23 B2g 351 335   -68 B2g   403  
24 B2u 3176 3034   -96 B2u   3130  
25 B2u 1736 1658   19 B2u   1639  
26 B2u 1419 1355   158 B2u   1197  
27 B2u 1198 1144   -49 B2u   1193  
28 B2u 965 921   -35 B2u   956  
29 B3g 1245 1189    B3g      
30 B3g 726 694   -12 B3g   706  
31 B3u 3154 3013   -6 B3u   3019  
32 B3u 3022 2887   62 B3u   2825  
33 B3u 1512 1444   14 B3u   1430  
34 B3u 1457 1392   -13 B3u   1405  
35 B3u 978 934   -101 B3u   1035  
36 B3u 914 873   -14 B3u   887  
The calculated vibrational frequencies were scaled by 0.9551

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.