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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 3078 -3 A1 3081  
2 A1 3066 15 A1 3051  
3 A1 3051 18 A1 3033  
4 A1 2081 -161 A1 2242  
5 A1 1568 -34 A1 1602  
6 A1 1444 -52 A1 1496  
7 A1 1163 -30 A1 1193  
8 A1 1141 -38 A1 1179  
9 A1 997 -32 A1 1029  
10 A1 959 -43 A1 1002  
11 A1 729 -33 A1 762  
12 A1 437 -25 A1 462  
13 A2 873 -102 A2 975  
14 A2 795 -50 A2 845  
15 A2 366 -33 A2 399  
16 B1 865 -125 B1 990  
17 B1 840 -82 B1 922  
18 B1 696 -60 B1 756  
19 B1 531 -157 B1 688  
20 B1 440 -102 B1 542  
21 B1 347 -25 B1 372  
22 B1 133 -8 B1 141  
23 B2 3073 -14 B2 3087  
24 B2 3059 29 B2 3030  
25 B2 1543 -48 B2 1591  
26 B2 1404 -52 B2 1456  
27 B2 1372 -6 B2 1378  
28 B2 1270 -17 B2 1287  
29 B2 1125 -29 B2 1154  
30 B2 1047 -29 B2 1076  
31 B2 599 -21 B2 620  
32 B2 523 -26 B2 549  
33 B2 153 -14 B2 167  
The calculated vibrational frequencies were scaled by 0.9486

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.