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Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

BLYP/STO-3G

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' 3368 3116   17 A'   3099  
2 A' 3357 3106   25 A'   3081  
3 A' 3349 3098   17 A'   3081  
4 A' 3339 3090   47 A'   3043  
5 A' 3334 3085   51 A'   3034  
6 A' 3018 2792   -14 A'   2806  
7 A' 1710 1582   -146 A'   1728  
8 A' 1657 1533   -81 A'   1614  
9 A' 1643 1520   -83 A'   1603  
10 A' 1554 1438   -54 A'   1492  
11 A' 1515 1401   -59 A'   1460  
12 A' 1421 1315   -72 A'   1387  
13 A' 1359 1258   -56 A'   1314  
14 A' 1321 1222   -54 A'   1276  
15 A' 1219 1128   -74 A'   1202  
16 A' 1210 1119   -49 A'   1168  
17 A' 1189 1100   -58 A'   1158  
18 A' 1112 1028   -46 A'   1074  
19 A' 1054 975   -51 A'   1026  
20 A' 1021 944   -52 A'   996  
21 A' 816 755   -70 A'   825  
22 A' 640 592   -57 A'   649  
23 A' 630 583   -34 A'   617  
24 A' 422 391   -46 A'   437  
25 A' 183 169   -55 A'   224  
26 A" 1008 932   -71 A"   1003  
27 A" 992 918   -78 A"   996  
28 A" 952 881   -97 A"   978  
29 A" 909 841   -77 A"   918  
30 A" 871 805   -47 A"   852  
31 A" 745 689   -51 A"   740  
32 A" 703 650   -38 A"   688  
33 A" 455 421   -29 A"   450  
34 A" 407 376   -24 A"   400  
35 A" 223 207   -10 A"   217  
36 A" 109 101   -10 A"   111  
The calculated vibrational frequencies were scaled by 0.9252

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.