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Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

MP2/6-311G**

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' 3234 3073   -26 A'   3099  
2 A' 3228 3067   -14 A'   3081  
3 A' 3218 3058   -23 A'   3081  
4 A' 3207 3048   5 A'   3043  
5 A' 3195 3036   2 A'   3034  
6 A' 2945 2798   -8 A'   2806  
7 A' 1762 1674   -54 A'   1728  
8 A' 1649 1567   -47 A'   1614  
9 A' 1634 1553   -50 A'   1603  
10 A' 1521 1446   -46 A'   1492  
11 A' 1484 1410   -50 A'   1460  
12 A' 1464 1391   4 A'   1387  
13 A' 1424 1353   39 A'   1314  
14 A' 1331 1265   -11 A'   1276  
15 A' 1238 1177   -25 A'   1202  
16 A' 1190 1131   -37 A'   1168  
17 A' 1183 1124   -34 A'   1158  
18 A' 1100 1045   -29 A'   1074  
19 A' 1044 992   -34 A'   1026  
20 A' 1005 955   -41 A'   996  
21 A' 838 796   -29 A'   825  
22 A' 656 624   -25 A'   649  
23 A' 619 588   -29 A'   617  
24 A' 438 416   -21 A'   437  
25 A' 219 208   -16 A'   224  
26 A" 1015 964   -39 A"   1003  
27 A" 918 873   -123 A"   996  
28 A" 903 858   -120 A"   978  
29 A" 880 836   -82 A"   918  
30 A" 839 797   -55 A"   852  
31 A" 724 688   -52 A"   740  
32 A" 430 409   -279 A"   688  
33 A" 408 387   -63 A"   450  
34 A" 390 370   -30 A"   400  
35 A" 228 216   -1 A"   217  
36 A" 113 108   -3 A"   111  
The calculated vibrational frequencies were scaled by 0.9502

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.