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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3056 -25 A1 3081  
2 A1 3037 -14 A1 3051  
3 A1 3024 -9 A1 3033  
4 A1 1996 -246 A1 2242  
5 A1 1555 -47 A1 1602  
6 A1 1458 -38 A1 1496  
7 A1 1182 -11 A1 1193  
8 A1 1157 -22 A1 1179  
9 A1 1007 -22 A1 1029  
10 A1 973 -29 A1 1002  
11 A1 733 -29 A1 762  
12 A1 446 -16 A1 462  
13 A2 824 -151 A2 975  
14 A2 759 -86 A2 845  
15 A2 372 -27 A2 399  
16 B1 828 -162 B1 990  
17 B1 800 -122 B1 922  
18 B1 676 -80 B1 756  
19 B1 508 -180 B1 688  
20 B1 460 -82 B1 542  
21 B1 319 -53 B1 372  
22 B1 127 -14 B1 141  
23 B2 3046 -41 B2 3087  
24 B2 3029 -1 B2 3030  
25 B2 1527 -64 B2 1591  
26 B2 1417 -39 B2 1456  
27 B2 1322 -56 B2 1378  
28 B2 1296 9 B2 1287  
29 B2 1172 18 B2 1154  
30 B2 1060 -16 B2 1076  
31 B2 616 -4 B2 620  
32 B2 518 -31 B2 549  
33 B2 153 -14 B2 167  
The calculated vibrational frequencies were scaled by 0.9501

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.