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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3087 6 A1 3081  
2 A1 3075 24 A1 3051  
3 A1 3061 28 A1 3033  
4 A1 2055 -187 A1 2242  
5 A1 1569 -33 A1 1602  
6 A1 1451 -45 A1 1496  
7 A1 1160 -33 A1 1193  
8 A1 1150 -29 A1 1179  
9 A1 998 -31 A1 1029  
10 A1 961 -41 A1 1002  
11 A1 728 -34 A1 762  
12 A1 436 -26 A1 462  
13 A2 859 -116 A2 975  
14 A2 780 -65 A2 845  
15 A2 355 -44 A2 399  
16 B1 852 -138 B1 990  
17 B1 822 -100 B1 922  
18 B1 677 -79 B1 756  
19 B1 421 -267 B1 688  
20 B1 330 -212 B1 542  
21 B1 204 -168 B1 372  
22 B1 107 -34 B1 141  
23 B2 3082 -5 B2 3087  
24 B2 3069 39 B2 3030  
25 B2 1545 -46 B2 1591  
26 B2 1410 -46 B2 1456  
27 B2 1372 -6 B2 1378  
28 B2 1281 -6 B2 1287  
29 B2 1135 -19 B2 1154  
30 B2 1051 -25 B2 1076  
31 B2 598 -22 B2 620  
32 B2 508 -41 B2 549  
33 B2 148 -19 B2 167  
The calculated vibrational frequencies were scaled by 0.9406

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.