return to home page

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 3068 -13 A1 3081  
2 A1 3056 5 A1 3051  
3 A1 3043 10 A1 3033  
4 A1 2080 -162 A1 2242  
5 A1 1583 -19 A1 1602  
6 A1 1463 -33 A1 1496  
7 A1 1171 -22 A1 1193  
8 A1 1162 -17 A1 1179  
9 A1 1008 -21 A1 1029  
10 A1 968 -34 A1 1002  
11 A1 735 -27 A1 762  
12 A1 439 -23 A1 462  
13 A2 857 -118 A2 975  
14 A2 789 -56 A2 845  
15 A2 372 -27 A2 399  
16 B1 858 -132 B1 990  
17 B1 831 -91 B1 922  
18 B1 696 -60 B1 756  
19 B1 535 -153 B1 688  
20 B1 490 -52 B1 542  
21 B1 351 -21 B1 372  
22 B1 135 -6 B1 141  
23 B2 3063 -24 B2 3087  
24 B2 3050 20 B2 3030  
25 B2 1558 -33 B2 1591  
26 B2 1421 -35 B2 1456  
27 B2 1377 -1 B2 1378  
28 B2 1289 2 B2 1287  
29 B2 1151 -3 B2 1154  
30 B2 1063 -13 B2 1076  
31 B2 603 -17 B2 620  
32 B2 518 -31 B2 549  
33 B2 152 -15 B2 167  
The calculated vibrational frequencies were scaled by 0.9422

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.