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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

CCD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3077 -4 A1 3081  
2 A1 3065 14 A1 3051  
3 A1 3048 15 A1 3033  
4 A1 2257 15 A1 2242  
5 A1 1611 9 A1 1602  
6 A1 1481 -15 A1 1496  
7 A1 1178 -15 A1 1193  
8 A1 1164 -15 A1 1179  
9 A1 1013 -16 A1 1029  
10 A1 977 -25 A1 1002  
11 A1 741 -21 A1 762  
12 A1 445 -17 A1 462  
13 A2 873 -102 A2 975  
14 A2 802 -43 A2 845  
15 A2 378 -21 A2 399  
16 B1 865 -125 B1 990  
17 B1 847 -75 B1 922  
18 B1 711 -45 B1 756  
19 B1 563 -125 B1 688  
20 B1 503 -39 B1 542  
21 B1 360 -12 B1 372  
22 B1 138 -3 B1 141  
23 B2 3073 -14 B2 3087  
24 B2 3058 28 B2 3030  
25 B2 1585 -6 B2 1591  
26 B2 1432 -24 B2 1456  
27 B2 1304 -74 B2 1378  
28 B2 1245 -42 B2 1287  
29 B2 1135 -19 B2 1154  
30 B2 1065 -11 B2 1076  
31 B2 612 -8 B2 620  
32 B2 537 -12 B2 549  
33 B2 159 -8 B2 167  
The calculated vibrational frequencies were scaled by 0.9551

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.