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

MP2=FULL/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 3210 3045   13 Ag   3032  
2 Ag 3047 2891   69 Ag   2822  
3 Ag 1742 1653   -27 Ag   1680  
4 Ag 1488 1412   -14 Ag   1426  
5 Ag 1226 1163   4 Ag   1159  
6 Ag 876 831   -23 Ag   854  
7 Ag 536 509   -21 Ag   530  
8 Au 1215 1152   52 Au   1100  
9 Au 966 916   -84 Au   1000  
10 Au 359 341    Au     questionable (listed as 250)
11 B1g 3186 3022   3 B1g   3019  
12 B1g 1420 1347   -30 B1g   1377  
13 B1g 1363 1293   -65 B1g   1358  
14 B1g 1067 1012    B1g      
15 B1g 572 542   -32 B1g   574  
16 B1u 3077 2918   43 B1u   2875  
17 B1u 999 947   -9 B1u   956  
18 B1u 626 594   -28 B1u   622  
19 B1u 69 65   -43 B1u   108  
20 B2g 3077 2919   42 B2g   2877  
21 B2g 985 934    B2g      
22 B2g 961 912   -73 B2g   985  
23 B2g 326 309   -94 B2g   403  
24 B2u 3209 3044   -86 B2u   3130  
25 B2u 1699 1611   -28 B2u   1639  
26 B2u 1400 1328   131 B2u   1197  
27 B2u 1175 1115   -78 B2u   1193  
28 B2u 965 915   -41 B2u   956  
29 B3g 1224 1162    B3g      
30 B3g 720 683   -23 B3g   706  
31 B3u 3186 3022   3 B3u   3019  
32 B3u 3049 2893   68 B3u   2825  
33 B3u 1490 1413   -17 B3u   1430  
34 B3u 1439 1365   -40 B3u   1405  
35 B3u 961 912   -123 B3u   1035  
36 B3u 918 871   -16 B3u   887  
The calculated vibrational frequencies were scaled by 0.9486

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.