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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2=FULL/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3075 -6 A1 3081  
2 A1 3063 12 A1 3051  
3 A1 3049 16 A1 3033  
4 A1 2064 -178 A1 2242  
5 A1 1572 -30 A1 1602  
6 A1 1453 -43 A1 1496  
7 A1 1161 -32 A1 1193  
8 A1 1148 -31 A1 1179  
9 A1 998 -31 A1 1029  
10 A1 959 -43 A1 1002  
11 A1 728 -34 A1 762  
12 A1 435 -27 A1 462  
13 A2 868 -107 A2 975  
14 A2 791 -54 A2 845  
15 A2 367 -32 A2 399  
16 B1 870 -120 B1 990  
17 B1 835 -87 B1 922  
18 B1 693 -63 B1 756  
19 B1 526 -162 B1 688  
20 B1 479 -63 B1 542  
21 B1 347 -25 B1 372  
22 B1 134 -7 B1 141  
23 B2 3070 -17 B2 3087  
24 B2 3057 27 B2 3030  
25 B2 1548 -43 B2 1591  
26 B2 1411 -45 B2 1456  
27 B2 1367 -11 B2 1378  
28 B2 1278 -9 B2 1287  
29 B2 1135 -19 B2 1154  
30 B2 1052 -24 B2 1076  
31 B2 597 -23 B2 620  
32 B2 513 -36 B2 549  
33 B2 151 -16 B2 167  
The calculated vibrational frequencies were scaled by 0.9344

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.