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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3085 4 A1 3081  
2 A1 3073 22 A1 3051  
3 A1 3059 26 A1 3033  
4 A1 2060 -182 A1 2242  
5 A1 1570 -32 A1 1602  
6 A1 1452 -44 A1 1496  
7 A1 1161 -32 A1 1193  
8 A1 1150 -29 A1 1179  
9 A1 998 -31 A1 1029  
10 A1 960 -42 A1 1002  
11 A1 728 -34 A1 762  
12 A1 436 -26 A1 462  
13 A2 868 -107 A2 975  
14 A2 786 -59 A2 845  
15 A2 358 -41 A2 399  
16 B1 860 -130 B1 990  
17 B1 828 -94 B1 922  
18 B1 682 -74 B1 756  
19 B1 439 -249 B1 688  
20 B1 346 -196 B1 542  
21 B1 239 -133 B1 372  
22 B1 116 -25 B1 141  
23 B2 3080 -7 B2 3087  
24 B2 3066 36 B2 3030  
25 B2 1546 -45 B2 1591  
26 B2 1411 -45 B2 1456  
27 B2 1372 -6 B2 1378  
28 B2 1281 -6 B2 1287  
29 B2 1136 -18 B2 1154  
30 B2 1052 -24 B2 1076  
31 B2 598 -22 B2 620  
32 B2 510 -39 B2 549  
33 B2 150 -17 B2 167  
The calculated vibrational frequencies were scaled by 0.9392

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.