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

CCD/3-21G

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 3154 3067   35 Ag   3032  
2 Ag 3008 2924   102 Ag   2822  
3 Ag 1739 1691   11 Ag   1680  
4 Ag 1561 1518   92 Ag   1426  
5 Ag 1283 1247   88 Ag   1159  
6 Ag 828 805   -49 Ag   854  
7 Ag 554 539   9 Ag   530  
8 Au 1282 1247   147 Au   1100  
9 Au 1007 979   -21 Au   1000  
10 Au 374 364    Au     questionable (listed as 250)
11 B1g 3125 3038   19 B1g   3019  
12 B1g 1445 1405   28 B1g   1377  
13 B1g 1396 1358   -0 B1g   1358  
14 B1g 1057 1028    B1g      
15 B1g 590 573   -1 B1g   574  
16 B1u 3026 2942   67 B1u   2875  
17 B1u 1033 1004   48 B1u   956  
18 B1u 650 632   10 B1u   622  
19 B1u 82 80   -28 B1u   108  
20 B2g 3026 2942   65 B2g   2877  
21 B2g 1042 1013    B2g      
22 B2g 982 955   -30 B2g   985  
23 B2g 382 372   -31 B2g   403  
24 B2u 3150 3063   -67 B2u   3130  
25 B2u 1704 1657   18 B2u   1639  
26 B2u 1401 1362   165 B2u   1197  
27 B2u 1238 1204   11 B2u   1193  
28 B2u 924 898   -58 B2u   956  
29 B3g 1283 1247    B3g      
30 B3g 737 716   10 B3g   706  
31 B3u 3126 3040   21 B3u   3019  
32 B3u 3009 2925   100 B3u   2825  
33 B3u 1567 1524   94 B3u   1430  
34 B3u 1480 1439   34 B3u   1405  
35 B3u 1001 973   -62 B3u   1035  
36 B3u 866 842   -45 B3u   887  
The calculated vibrational frequencies were scaled by 0.9723

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.