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

CCD/6-31+G**

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 3245 3058   26 Ag   3032  
2 Ag 3075 2898   76 Ag   2822  
3 Ag 1793 1690   10 Ag   1680  
4 Ag 1533 1445   19 Ag   1426  
5 Ag 1255 1183   24 Ag   1159  
6 Ag 878 827   -27 Ag   854  
7 Ag 547 515   -15 Ag   530  
8 Au 1227 1156   56 Au   1100  
9 Au 990 933   -67 Au   1000  
10 Au 364 343    Au     questionable (listed as 250)
11 B1g 3220 3034   15 B1g   3019  
12 B1g 1456 1372   -5 B1g   1377  
13 B1g 1406 1324   -34 B1g   1358  
14 B1g 1077 1015    B1g      
15 B1g 581 548   -26 B1g   574  
16 B1u 3100 2922   47 B1u   2875  
17 B1u 1026 967   11 B1u   956  
18 B1u 640 603   -19 B1u   622  
19 B1u 79 75   -33 B1u   108  
20 B2g 3101 2922   45 B2g   2877  
21 B2g 1004 946    B2g      
22 B2g 973 917   -68 B2g   985  
23 B2g 309 291   -112 B2g   403  
24 B2u 3243 3055   -75 B2u   3130  
25 B2u 1749 1648   9 B2u   1639  
26 B2u 1436 1353   156 B2u   1197  
27 B2u 1208 1138   -55 B2u   1193  
28 B2u 972 916   -40 B2u   956  
29 B3g 1238 1166    B3g      
30 B3g 728 686   -20 B3g   706  
31 B3u 3220 3035   16 B3u   3019  
32 B3u 3076 2898   73 B3u   2825  
33 B3u 1534 1446   16 B3u   1430  
34 B3u 1478 1393   -12 B3u   1405  
35 B3u 982 926   -109 B3u   1035  
36 B3u 921 868   -19 B3u   887  
The calculated vibrational frequencies were scaled by 0.9423

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.