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

Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 152 -2929 A1 3081  
2 ?a 134 -2917 A1 3051  
3 ?b 655 -2378 A1 3033  
4 ?b 596 -1646 A1 2242  
5 ?b 519 -1083 A1 1602  
6 ?b 517 -979 A1 1496  
7 A1 3083 1890 A1 1193  
8 A1 3070 1891 A1 1179  
9 A1 3055 2026 A1 1029  
10 A1 2076 1074 A1 1002  
11 A1 1565 803 A1 762  
12 A1 1443 981 A1 462  
13 A1 1163 188 A2 975  
14 A1 1139 294 A2 845  
15 A1 999 600 A2 399  
16 A1 966 -24 B1 990  
17 A1 731 -191 B1 922  
18 A1 436 -320 B1 756  
19 A2 932 244 B1 688  
20 A2 817 275 B1 542  
21 A2 375 3 B1 372  
22 B1 947 806 B1 141  
23 B1 884 -2203 B2 3087  
24 B1 728 -2302 B2 3030  
25 B1 356 -1235 B2 1591  
26 B2 3077 1621 B2 1456  
27 B2 3063 1685 B2 1378  
28 B2 1541 254 B2 1287  
29 B2 1409 255 B2 1154  
30 B2 1382 306 B2 1076  
31 B2 1272 652 B2 620  
32 B2 1122 573 B2 549  
33 B2 1046 879 B2 167  
The calculated vibrational frequencies were scaled by 0.9529

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.