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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3077 -4 A1 3081  
2 A1 3065 14 A1 3051  
3 A1 3048 15 A1 3033  
4 A1 2225 -17 A1 2242  
5 A1 1604 2 A1 1602  
6 A1 1477 -19 A1 1496  
7 A1 1172 -21 A1 1193  
8 A1 1163 -16 A1 1179  
9 A1 1010 -19 A1 1029  
10 A1 974 -28 A1 1002  
11 A1 738 -24 A1 762  
12 A1 444 -18 A1 462  
13 A2 874 -101 A2 975  
14 A2 802 -43 A2 845  
15 A2 378 -21 A2 399  
16 B1 868 -122 B1 990  
17 B1 849 -73 B1 922  
18 B1 711 -45 B1 756  
19 B1 565 -123 B1 688  
20 B1 508 -34 B1 542  
21 B1 360 -12 B1 372  
22 B1 138 -3 B1 141  
23 B2 3073 -14 B2 3087  
24 B2 3057 27 B2 3030  
25 B2 1580 -11 B2 1591  
26 B2 1428 -28 B2 1456  
27 B2 1302 -76 B2 1378  
28 B2 1234 -53 B2 1287  
29 B2 1132 -22 B2 1154  
30 B2 1063 -13 B2 1076  
31 B2 611 -9 B2 620  
32 B2 533 -16 B2 549  
33 B2 159 -8 B2 167  
The calculated vibrational frequencies were scaled by 0.9574

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.