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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

CCSD(T)/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3087 6 A1 3081  
2 A1 3076 25 A1 3051  
3 A1 3060 27 A1 3033  
4 A1 2198 -44 A1 2242  
5 A1 1602 0 A1 1602  
6 A1 1482 -14 A1 1496  
7 A1 1178 -15 A1 1193  
8 A1 1170 -9 A1 1179  
9 A1 1015 -14 A1 1029  
10 A1 977 -25 A1 1002  
11 A1 740 -22 A1 762  
12 A1 444 -18 A1 462  
13 A2 862 -113 A2 975  
14 A2 794 -51 A2 845  
15 A2 372 -27 A2 399  
16 B1 863 -127 B1 990  
17 B1 838 -84 B1 922  
18 B1 698 -58 B1 756  
19 B1 538 -150 B1 688  
20 B1 493 -49 B1 542  
21 B1 350 -22 B1 372  
22 B1 134 -7 B1 141  
23 B2 3082 -5 B2 3087  
24 B2 3068 38 B2 3030  
25 B2 1578 -13 B2 1591  
26 B2 1435 -21 B2 1456  
27 B2 1310 -68 B2 1378  
28 B2 1281 -6 B2 1287  
29 B2 1158 4 B2 1154  
30 B2 1071 -5 B2 1076  
31 B2 610 -10 B2 620  
32 B2 518 -31 B2 549  
33 B2 153 -14 B2 167  
The calculated vibrational frequencies were scaled by 0.9621

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.