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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3066 -15 A1 3081  
2 A1 3054 3 A1 3051  
3 A1 3039 6 A1 3033  
4 A1 2249 7 A1 2242  
5 A1 1616 14 A1 1602  
6 A1 1485 -11 A1 1496  
7 A1 1180 -13 A1 1193  
8 A1 1169 -10 A1 1179  
9 A1 1018 -11 A1 1029  
10 A1 980 -22 A1 1002  
11 A1 742 -20 A1 762  
12 A1 444 -18 A1 462  
13 A2 879 -96 A2 975  
14 A2 803 -42 A2 845  
15 A2 378 -21 A2 399  
16 B1 877 -113 B1 990  
17 B1 848 -74 B1 922  
18 B1 706 -50 B1 756  
19 B1 565 -123 B1 688  
20 B1 504 -38 B1 542  
21 B1 356 -16 B1 372  
22 B1 137 -4 B1 141  
23 B2 3062 -25 B2 3087  
24 B2 3048 18 B2 3030  
25 B2 1591 0 B2 1591  
26 B2 1437 -19 B2 1456  
27 B2 1306 -72 B2 1378  
28 B2 1252 -35 B2 1287  
29 B2 1147 -7 B2 1154  
30 B2 1072 -4 B2 1076  
31 B2 611 -9 B2 620  
32 B2 526 -23 B2 549  
33 B2 156 -11 B2 167  
The calculated vibrational frequencies were scaled by 0.9465

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.