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Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

CCSD(T)/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 A' 3188 3069   -30 A'   3099  
2 A' 3180 3061   -20 A'   3081  
3 A' 3170 3051   -30 A'   3081  
4 A' 3158 3040   -3 A'   3043  
5 A' 3147 3029   -5 A'   3034  
6 A' 2908 2799   -7 A'   2806  
7 A' 1764 1698   -30 A'   1728  
8 A' 1645 1583   -31 A'   1614  
9 A' 1627 1567   -36 A'   1603  
10 A' 1520 1464   -28 A'   1492  
11 A' 1480 1425   -35 A'   1460  
12 A' 1419 1366   -21 A'   1387  
13 A' 1342 1292   -22 A'   1314  
14 A' 1325 1275   -1 A'   1276  
15 A' 1221 1176   -26 A'   1202  
16 A' 1190 1145   -23 A'   1168  
17 A' 1178 1134   -24 A'   1158  
18 A' 1095 1054   -20 A'   1074  
19 A' 1036 997   -29 A'   1026  
20 A' 1000 962   -34 A'   996  
21 A' 830 799   -26 A'   825  
22 A' 653 628   -21 A'   649  
23 A' 619 596   -21 A'   617  
24 A' 436 419   -18 A'   437  
25 A' 219 211   -13 A'   224  
26 A" 998 961   -42 A"   1003  
27 A" 879 846   -150 A"   996  
28 A" 863 831   -147 A"   978  
29 A" 847 816   -102 A"   918  
30 A" 817 786   -66 A"   852  
31 A" 712 685   -55 A"   740  
32 A" 462 445   -243 A"   688  
33 A" 428 412   -38 A"   450  
34 A" 388 373   -27 A"   400  
35 A" 224 216   -1 A"   217  
36 A" 112 108   -3 A"   111  
The calculated vibrational frequencies were scaled by 0.9626

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.