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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 -12 A1 3081  
2 A1 3058 7 A1 3051  
3 A1 3045 12 A1 3033  
4 A1 2074 -168 A1 2242  
5 A1 1581 -21 A1 1602  
6 A1 1461 -35 A1 1496  
7 A1 1170 -23 A1 1193  
8 A1 1161 -18 A1 1179  
9 A1 1007 -22 A1 1029  
10 A1 967 -35 A1 1002  
11 A1 734 -28 A1 762  
12 A1 439 -23 A1 462  
13 A2 849 -126 A2 975  
14 A2 783 -62 A2 845  
15 A2 369 -30 A2 399  
16 B1 851 -139 B1 990  
17 B1 825 -97 B1 922  
18 B1 691 -65 B1 756  
19 B1 519 -169 B1 688  
20 B1 476 -66 B1 542  
21 B1 346 -26 B1 372  
22 B1 133 -8 B1 141  
23 B2 3065 -22 B2 3087  
24 B2 3052 22 B2 3030  
25 B2 1557 -34 B2 1591  
26 B2 1420 -36 B2 1456  
27 B2 1376 -2 B2 1378  
28 B2 1288 1 B2 1287  
29 B2 1150 -4 B2 1154  
30 B2 1062 -14 B2 1076  
31 B2 602 -18 B2 620  
32 B2 515 -34 B2 549  
33 B2 151 -16 B2 167  
The calculated vibrational frequencies were scaled by 0.943

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.