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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 3079 -2 A1 3081  
2 A1 3068 17 A1 3051  
3 A1 3054 21 A1 3033  
4 A1 2061 -181 A1 2242  
5 A1 1573 -29 A1 1602  
6 A1 1453 -43 A1 1496  
7 A1 1161 -32 A1 1193  
8 A1 1149 -30 A1 1179  
9 A1 999 -30 A1 1029  
10 A1 959 -43 A1 1002  
11 A1 728 -34 A1 762  
12 A1 435 -27 A1 462  
13 A2 862 -113 A2 975  
14 A2 787 -58 A2 845  
15 A2 365 -34 A2 399  
16 B1 864 -126 B1 990  
17 B1 831 -91 B1 922  
18 B1 689 -67 B1 756  
19 B1 511 -177 B1 688  
20 B1 465 -77 B1 542  
21 B1 342 -30 B1 372  
22 B1 132 -9 B1 141  
23 B2 3075 -12 B2 3087  
24 B2 3061 31 B2 3030  
25 B2 1549 -42 B2 1591  
26 B2 1412 -44 B2 1456  
27 B2 1368 -10 B2 1378  
28 B2 1279 -8 B2 1287  
29 B2 1135 -19 B2 1154  
30 B2 1052 -24 B2 1076  
31 B2 597 -23 B2 620  
32 B2 511 -38 B2 549  
33 B2 151 -16 B2 167  
The calculated vibrational frequencies were scaled by 0.9365

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.