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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 3084 3 A1 3081  
2 A1 3072 21 A1 3051  
3 A1 3056 23 A1 3033  
4 A1 2228 -14 A1 2242  
5 A1 1606 4 A1 1602  
6 A1 1478 -18 A1 1496  
7 A1 1171 -22 A1 1193  
8 A1 1158 -21 A1 1179  
9 A1 1009 -20 A1 1029  
10 A1 971 -31 A1 1002  
11 A1 734 -28 A1 762  
12 A1 440 -22 A1 462  
13 A2 891 -84 A2 975  
14 A2 806 -39 A2 845  
15 A2 373 -26 A2 399  
16 B1 890 -100 B1 990  
17 B1 854 -68 B1 922  
18 B1 704 -52 B1 756  
19 B1 551 -137 B1 688  
20 B1 496 -46 B1 542  
21 B1 351 -21 B1 372  
22 B1 135 -6 B1 141  
23 B2 3079 -8 B2 3087  
24 B2 3065 35 B2 3030  
25 B2 1581 -10 B2 1591  
26 B2 1430 -26 B2 1456  
27 B2 1300 -78 B2 1378  
28 B2 1244 -43 B2 1287  
29 B2 1133 -21 B2 1154  
30 B2 1062 -14 B2 1076  
31 B2 605 -15 B2 620  
32 B2 520 -29 B2 549  
33 B2 155 -12 B2 167  
The calculated vibrational frequencies were scaled by 0.9376

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.