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Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

MP2/6-31+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 A' 3278 3083   -16 A'   3099  
2 A' 3272 3078   -3 A'   3081  
3 A' 3263 3069   -12 A'   3081  
4 A' 3252 3059   16 A'   3043  
5 A' 3239 3046   12 A'   3034  
6 A' 3011 2832   26 A'   2806  
7 A' 1737 1633   -95 A'   1728  
8 A' 1669 1570   -44 A'   1614  
9 A' 1651 1553   -50 A'   1603  
10 A' 1545 1453   -39 A'   1492  
11 A' 1504 1415   -45 A'   1460  
12 A' 1481 1393   6 A'   1387  
13 A' 1436 1350   36 A'   1314  
14 A' 1355 1275   -1 A'   1276  
15 A' 1255 1180   -22 A'   1202  
16 A' 1212 1140   -28 A'   1168  
17 A' 1204 1133   -25 A'   1158  
18 A' 1116 1050   -24 A'   1074  
19 A' 1056 993   -33 A'   1026  
20 A' 1017 956   -40 A'   996  
21 A' 845 795   -30 A'   825  
22 A' 658 619   -30 A'   649  
23 A' 625 588   -29 A'   617  
24 A' 442 416   -21 A'   437  
25 A' 219 206   -18 A'   224  
26 A" 992 933   -70 A"   1003  
27 A" 912 858   -138 A"   996  
28 A" 899 845   -133 A"   978  
29 A" 876 824   -94 A"   918  
30 A" 837 787   -65 A"   852  
31 A" 723 680   -60 A"   740  
32 A" 400 376   -312 A"   688  
33 A" 373 351   -99 A"   450  
34 A" 289 272   -128 A"   400  
35 A" 189 177   -40 A"   217  
36 A" 92 86   -25 A"   111  
The calculated vibrational frequencies were scaled by 0.9406

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.