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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 11 A1 3081  
2 A1 3091 40 A1 3051  
3 A1 3080 47 A1 3033  
4 A1 3080 838 A1 2242  
5 A1 3063 1461 A1 1602  
6 A1 3063 1567 A1 1496  
7 A1 2262 1069 A1 1193  
8 A1 2262 1083 A1 1179  
9 A1 1602 573 A1 1029  
10 A1 1602 600 A1 1002  
11 A1 1472 710 A1 762  
12 A1 1472 1010 A1 462  
13 A1 1181 206 A2 975  
14 A1 1181 336 A2 845  
15 A1 1155 756 A2 399  
16 A1 1155 165 B1 990  
17 A1 1014 92 B1 922  
18 A1 1014 258 B1 756  
19 A1 973 285 B1 688  
20 A1 973 431 B1 542  
21 A1 742 370 B1 372  
22 A1 742 601 B1 141  
23 A1 443 -2644 B2 3087  
24 A1 443 -2587 B2 3030  
25 A2 936 -655 B2 1591  
26 A2 936 -520 B2 1456  
27 A2 823 -555 B2 1378  
28 A2 823 -464 B2 1287  
29 A2 389 -765 B2 1154  
30 A2 389 -687 B2 1076  
31 B1 965 345 B2 620  
32 B1 965 416 B2 549  
33 B1 900 733 B2 167  
34 B1 900        
35 B1 741        
36 B1 741        
37 B1 672        
38 B1 672        
39 B1 546        
40 B1 546        
41 B1 373        
42 B1 373        
43 B1 140        
44 B1 140        
45 B2 3089        
46 B2 3088        
47 B2 3073        
48 B2 3072        
49 B2 1576        
50 B2 1576        
51 B2 1426        
52 B2 1426        
53 B2 1318        
54 B2 1318        
55 B2 1285        
56 B2 1285        
57 B2 1140        
58 B2 1140        
59 B2 1066        
60 B2 1066        
61 B2 607        
62 B2 607        
63 B2 537        
64 B2 537        
65 B2 156        
66 B2 156        
The calculated vibrational frequencies were scaled by 0.951

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.