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Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

MP2/6-31G*

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' 3251 3066   -33 A'   3099  
2 A' 3245 3060   -21 A'   3081  
3 A' 3236 3052   -29 A'   3081  
4 A' 3225 3042   -1 A'   3043  
5 A' 3211 3028   -6 A'   3034  
6 A' 2979 2809   3 A'   2806  
7 A' 1764 1664   -64 A'   1728  
8 A' 1678 1583   -31 A'   1614  
9 A' 1661 1566   -37 A'   1603  
10 A' 1552 1464   -28 A'   1492  
11 A' 1513 1426   -34 A'   1460  
12 A' 1481 1397   10 A'   1387  
13 A' 1443 1361   47 A'   1314  
14 A' 1360 1282   6 A'   1276  
15 A' 1260 1189   -13 A'   1202  
16 A' 1222 1153   -15 A'   1168  
17 A' 1217 1148   -10 A'   1158  
18 A' 1125 1061   -13 A'   1074  
19 A' 1064 1003   -23 A'   1026  
20 A' 1022 963   -33 A'   996  
21 A' 850 802   -23 A'   825  
22 A' 663 625   -24 A'   649  
23 A' 629 593   -24 A'   617  
24 A' 445 419   -18 A'   437  
25 A' 225 212   -12 A'   224  
26 A" 1009 952   -51 A"   1003  
27 A" 908 856   -140 A"   996  
28 A" 900 849   -129 A"   978  
29 A" 879 829   -89 A"   918  
30 A" 841 793   -59 A"   852  
31 A" 732 691   -49 A"   740  
32 A" 507 478   -210 A"   688  
33 A" 439 414   -36 A"   450  
34 A" 398 375   -25 A"   400  
35 A" 228 215   -2 A"   217  
36 A" 114 107   -4 A"   111  
The calculated vibrational frequencies were scaled by 0.943

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.