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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3067 -14 A1 3081  
2 A1 3055 4 A1 3051  
3 A1 3040 7 A1 3033  
4 A1 2291 49 A1 2242  
5 A1 1606 4 A1 1602  
6 A1 1478 -18 A1 1496  
7 A1 1176 -17 A1 1193  
8 A1 1163 -16 A1 1179  
9 A1 1012 -17 A1 1029  
10 A1 973 -29 A1 1002  
11 A1 738 -24 A1 762  
12 A1 443 -19 A1 462  
13 A2 869 -106 A2 975  
14 A2 798 -47 A2 845  
15 A2 374 -25 A2 399  
16 B1 868 -122 B1 990  
17 B1 841 -81 B1 922  
18 B1 700 -56 B1 756  
19 B1 546 -142 B1 688  
20 B1 496 -46 B1 542  
21 B1 354 -18 B1 372  
22 B1 136 -5 B1 141  
23 B2 3063 -24 B2 3087  
24 B2 3048 18 B2 3030  
25 B2 1580 -11 B2 1591  
26 B2 1430 -26 B2 1456  
27 B2 1299 -79 B2 1378  
28 B2 1238 -49 B2 1287  
29 B2 1140 -14 B2 1154  
30 B2 1066 -10 B2 1076  
31 B2 608 -12 B2 620  
32 B2 525 -24 B2 549  
33 B2 155 -12 B2 167  
The calculated vibrational frequencies were scaled by 0.9386

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.