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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 3078 -3 A1 3081  
2 A1 3058 7 A1 3051  
3 A1 3045 12 A1 3033  
4 A1 2009 -233 A1 2242  
5 A1 1565 -37 A1 1602  
6 A1 1468 -28 A1 1496  
7 A1 1190 -3 A1 1193  
8 A1 1165 -14 A1 1179  
9 A1 1014 -15 A1 1029  
10 A1 980 -22 A1 1002  
11 A1 738 -24 A1 762  
12 A1 449 -13 A1 462  
13 A2 829 -146 A2 975  
14 A2 763 -82 A2 845  
15 A2 374 -25 A2 399  
16 B1 833 -157 B1 990  
17 B1 805 -117 B1 922  
18 B1 680 -76 B1 756  
19 B1 509 -179 B1 688  
20 B1 463 -79 B1 542  
21 B1 321 -51 B1 372  
22 B1 127 -14 B1 141  
23 B2 3067 -20 B2 3087  
24 B2 3050 20 B2 3030  
25 B2 1538 -53 B2 1591  
26 B2 1427 -29 B2 1456  
27 B2 1331 -47 B2 1378  
28 B2 1305 18 B2 1287  
29 B2 1180 26 B2 1154  
30 B2 1067 -9 B2 1076  
31 B2 620 0 B2 620  
32 B2 522 -27 B2 549  
33 B2 155 -12 B2 167  
The calculated vibrational frequencies were scaled by 0.9568

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.