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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5CHO (benzaldehyde)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3117 18 A' 3099  
2 A' 3107 26 A' 3081  
3 A' 3099 18 A' 3081  
4 A' 3090 47 A' 3043  
5 A' 3086 52 A' 3034  
6 A' 2790 -16 A' 2806  
7 A' 1582 -146 A' 1728  
8 A' 1533 -81 A' 1614  
9 A' 1520 -83 A' 1603  
10 A' 1438 -54 A' 1492  
11 A' 1401 -59 A' 1460  
12 A' 1315 -72 A' 1387  
13 A' 1258 -56 A' 1314  
14 A' 1222 -54 A' 1276  
15 A' 1128 -74 A' 1202  
16 A' 1119 -49 A' 1168  
17 A' 1100 -58 A' 1158  
18 A' 1028 -46 A' 1074  
19 A' 976 -50 A' 1026  
20 A' 944 -52 A' 996  
21 A' 755 -70 A' 825  
22 A' 592 -57 A' 649  
23 A' 583 -34 A' 617  
24 A' 391 -46 A' 437  
25 A' 169 -55 A' 224  
26 A" 932 -71 A" 1003  
27 A" 919 -77 A" 996  
28 A" 881 -97 A" 978  
29 A" 842 -76 A" 918  
30 A" 806 -46 A" 852  
31 A" 689 -51 A" 740  
32 A" 650 -38 A" 688  
33 A" 421 -29 A" 450  
34 A" 377 -23 A" 400  
35 A" 207 -10 A" 217  
36 A" 102 -9 A" 111  
The calculated vibrational frequencies were scaled by 0.9252

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.