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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

QCISD(T)/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3078 -3 A1 3081  
2 A1 3066 15 A1 3051  
3 A1 3050 17 A1 3033  
4 A1 2187 -55 A1 2242  
5 A1 1596 -6 A1 1602  
6 A1 1477 -19 A1 1496  
7 A1 1175 -18 A1 1193  
8 A1 1166 -13 A1 1179  
9 A1 1011 -18 A1 1029  
10 A1 974 -28 A1 1002  
11 A1 737 -25 A1 762  
12 A1 443 -19 A1 462  
13 A2 861 -114 A2 975  
14 A2 793 -52 A2 845  
15 A2 372 -27 A2 399  
16 B1 862 -128 B1 990  
17 B1 836 -86 B1 922  
18 B1 696 -60 B1 756  
19 B1 538 -150 B1 688  
20 B1 492 -50 B1 542  
21 B1 349 -23 B1 372  
22 B1 135 -6 B1 141  
23 B2 3073 -14 B2 3087  
24 B2 3058 28 B2 3030  
25 B2 1573 -18 B2 1591  
26 B2 1430 -26 B2 1456  
27 B2 1306 -72 B2 1378  
28 B2 1275 -12 B2 1287  
29 B2 1155 1 B2 1154  
30 B2 1067 -9 B2 1076  
31 B2 608 -12 B2 620  
32 B2 516 -33 B2 549  
33 B2 153 -14 B2 167  
The calculated vibrational frequencies were scaled by 0.9593

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.