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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/6-311G**

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 3050 17 A1 3033  
4 A1 2078 -164 A1 2242  
5 A1 1566 -36 A1 1602  
6 A1 1444 -52 A1 1496  
7 A1 1162 -31 A1 1193  
8 A1 1142 -37 A1 1179  
9 A1 996 -33 A1 1029  
10 A1 959 -43 A1 1002  
11 A1 729 -33 A1 762  
12 A1 436 -26 A1 462  
13 A2 869 -106 A2 975  
14 A2 792 -53 A2 845  
15 A2 364 -35 A2 399  
16 B1 861 -129 B1 990  
17 B1 837 -85 B1 922  
18 B1 694 -62 B1 756  
19 B1 524 -164 B1 688  
20 B1 428 -114 B1 542  
21 B1 345 -27 B1 372  
22 B1 133 -8 B1 141  
23 B2 3073 -14 B2 3087  
24 B2 3059 29 B2 3030  
25 B2 1542 -49 B2 1591  
26 B2 1404 -52 B2 1456  
27 B2 1369 -9 B2 1378  
28 B2 1271 -16 B2 1287  
29 B2 1126 -28 B2 1154  
30 B2 1047 -29 B2 1076  
31 B2 599 -21 B2 620  
32 B2 521 -28 B2 549  
33 B2 153 -14 B2 167  
The calculated vibrational frequencies were scaled by 0.9502

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.