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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3056 -25 A1 3081  
2 A1 3038 -13 A1 3051  
3 A1 3023 -10 A1 3033  
4 A1 2190 -52 A1 2242  
5 A1 1592 -10 A1 1602  
6 A1 1482 -14 A1 1496  
7 A1 1187 -6 A1 1193  
8 A1 1177 -2 A1 1179  
9 A1 1019 -10 A1 1029  
10 A1 988 -14 A1 1002  
11 A1 744 -18 A1 762  
12 A1 452 -10 A1 462  
13 A2 854 -121 A2 975  
14 A2 782 -63 A2 845  
15 A2 378 -21 A2 399  
16 B1 853 -137 B1 990  
17 B1 821 -101 B1 922  
18 B1 689 -67 B1 756  
19 B1 557 -131 B1 688  
20 B1 487 -55 B1 542  
21 B1 330 -42 B1 372  
22 B1 130 -11 B1 141  
23 B2 3046 -41 B2 3087  
24 B2 3029 -1 B2 3030  
25 B2 1563 -28 B2 1591  
26 B2 1437 -19 B2 1456  
27 B2 1328 -50 B2 1378  
28 B2 1229 -58 B2 1287  
29 B2 1164 10 B2 1154  
30 B2 1072 -4 B2 1076  
31 B2 623 3 B2 620  
32 B2 527 -22 B2 549  
33 B2 157 -10 B2 167  
The calculated vibrational frequencies were scaled by 0.9595

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.