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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3068 -13 A1 3081  
2 A1 3057 6 A1 3051  
3 A1 3042 9 A1 3033  
4 A1 2076 -166 A1 2242  
5 A1 1570 -32 A1 1602  
6 A1 1450 -46 A1 1496  
7 A1 1163 -30 A1 1193  
8 A1 1152 -27 A1 1179  
9 A1 999 -30 A1 1029  
10 A1 961 -41 A1 1002  
11 A1 730 -32 A1 762  
12 A1 437 -25 A1 462  
13 A2 836 -139 A2 975  
14 A2 779 -66 A2 845  
15 A2 367 -32 A2 399  
16 B1 832 -158 B1 990  
17 B1 820 -102 B1 922  
18 B1 691 -65 B1 756  
19 B1 532 -156 B1 688  
20 B1 450 -92 B1 542  
21 B1 348 -24 B1 372  
22 B1 133 -8 B1 141  
23 B2 3064 -23 B2 3087  
24 B2 3050 20 B2 3030  
25 B2 1546 -45 B2 1591  
26 B2 1410 -46 B2 1456  
27 B2 1373 -5 B2 1378  
28 B2 1279 -8 B2 1287  
29 B2 1137 -17 B2 1154  
30 B2 1052 -24 B2 1076  
31 B2 600 -20 B2 620  
32 B2 524 -25 B2 549  
33 B2 153 -14 B2 167  
The calculated vibrational frequencies were scaled by 0.9471

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.