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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3087 6 A1 3081  
2 A1 3075 24 A1 3051  
3 A1 3059 26 A1 3033  
4 A1 2202 -40 A1 2242  
5 A1 1601 -1 A1 1602  
6 A1 1476 -20 A1 1496  
7 A1 1167 -26 A1 1193  
8 A1 1157 -22 A1 1179  
9 A1 1007 -22 A1 1029  
10 A1 969 -33 A1 1002  
11 A1 732 -30 A1 762  
12 A1 439 -23 A1 462  
13 A2 895 -80 A2 975  
14 A2 809 -36 A2 845  
15 A2 374 -25 A2 399  
16 B1 894 -96 B1 990  
17 B1 860 -62 B1 922  
18 B1 707 -49 B1 756  
19 B1 559 -129 B1 688  
20 B1 501 -41 B1 542  
21 B1 352 -20 B1 372  
22 B1 135 -6 B1 141  
23 B2 3082 -5 B2 3087  
24 B2 3068 38 B2 3030  
25 B2 1577 -14 B2 1591  
26 B2 1428 -28 B2 1456  
27 B2 1300 -78 B2 1378  
28 B2 1237 -50 B2 1287  
29 B2 1133 -21 B2 1154  
30 B2 1061 -15 B2 1076  
31 B2 604 -16 B2 620  
32 B2 517 -32 B2 549  
33 B2 154 -13 B2 167  
The calculated vibrational frequencies were scaled by 0.9414

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.