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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3061 -20 A1 3081  
2 A1 3042 -9 A1 3051  
3 A1 3028 -5 A1 3033  
4 A1 2163 -79 A1 2242  
5 A1 1588 -14 A1 1602  
6 A1 1482 -14 A1 1496  
7 A1 1189 -4 A1 1193  
8 A1 1172 -7 A1 1179  
9 A1 1018 -11 A1 1029  
10 A1 987 -15 A1 1002  
11 A1 742 -20 A1 762  
12 A1 451 -11 A1 462  
13 A2 861 -114 A2 975  
14 A2 791 -54 A2 845  
15 A2 379 -20 A2 399  
16 B1 863 -127 B1 990  
17 B1 831 -91 B1 922  
18 B1 696 -60 B1 756  
19 B1 568 -120 B1 688  
20 B1 492 -50 B1 542  
21 B1 333 -39 B1 372  
22 B1 131 -10 B1 141  
23 B2 3052 -35 B2 3087  
24 B2 3034 4 B2 3030  
25 B2 1560 -31 B2 1591  
26 B2 1437 -19 B2 1456  
27 B2 1329 -49 B2 1378  
28 B2 1230 -57 B2 1287  
29 B2 1166 12 B2 1154  
30 B2 1072 -4 B2 1076  
31 B2 623 3 B2 620  
32 B2 524 -25 B2 549  
33 B2 157 -10 B2 167  
The calculated vibrational frequencies were scaled by 0.9636

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.