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

MP2/3-21G

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 3195 3049   17 Ag   3032  
2 Ag 3050 2911   89 Ag   2822  
3 Ag 1720 1642   -38 Ag   1680  
4 Ag 1574 1502   76 Ag   1426  
5 Ag 1294 1235   76 Ag   1159  
6 Ag 836 798   -56 Ag   854  
7 Ag 557 532   2 Ag   530  
8 Au 1286 1227   127 Au   1100  
9 Au 1012 966   -34 Au   1000  
10 Au 377 360    Au     questionable (listed as 250)
11 B1g 3166 3022   3 B1g   3019  
12 B1g 1452 1386   9 B1g   1377  
13 B1g 1395 1331   -27 B1g   1358  
14 B1g 1067 1018    B1g      
15 B1g 593 566   -8 B1g   574  
16 B1u 3072 2933   58 B1u   2875  
17 B1u 1045 997   41 B1u   956  
18 B1u 655 625   3 B1u   622  
19 B1u 65 62   -46 B1u   108  
20 B2g 3073 2933   56 B2g   2877  
21 B2g 1044 997    B2g      
22 B2g 996 951   -34 B2g   985  
23 B2g 381 363   -40 B2g   403  
24 B2u 3191 3046   -84 B2u   3130  
25 B2u 1684 1608   -31 B2u   1639  
26 B2u 1404 1340   143 B2u   1197  
27 B2u 1244 1188   -5 B2u   1193  
28 B2u 929 887   -69 B2u   956  
29 B3g 1290 1231    B3g      
30 B3g 742 708   2 B3g   706  
31 B3u 3167 3023   4 B3u   3019  
32 B3u 3051 2912   87 B3u   2825  
33 B3u 1583 1511   81 B3u   1430  
34 B3u 1490 1422   17 B3u   1405  
35 B3u 1004 958   -77 B3u   1035  
36 B3u 875 835   -52 B3u   887  
The calculated vibrational frequencies were scaled by 0.9545

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.