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Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

CCSD(T)/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3209 3087   6 A1   3081  
2 A1 3197 3076   25 A1   3051  
3 A1 3181 3060   27 A1   3033  
4 A1 2285 2198   -44 A1   2242  
5 A1 1666 1602   0 A1   1602  
6 A1 1540 1482   -14 A1   1496  
7 A1 1225 1178   -15 A1   1193  
8 A1 1216 1170   -9 A1   1179  
9 A1 1055 1015   -14 A1   1029  
10 A1 1016 977   -25 A1   1002  
11 A1 769 740   -22 A1   762  
12 A1 462 444   -18 A1   462  
13 A2 896 862   -113 A2   975  
14 A2 826 794   -51 A2   845  
15 A2 387 372   -27 A2   399  
16 B1 897 863   -127 B1   990  
17 B1 871 838   -84 B1   922  
18 B1 726 698   -58 B1   756  
19 B1 559 538   -150 B1   688  
20 B1 513 493   -49 B1   542  
21 B1 364 350   -22 B1   372  
22 B1 140 134   -7 B1   141  
23 B2 3204 3082   -5 B2   3087  
24 B2 3189 3068   38 B2   3030  
25 B2 1641 1578   -13 B2   1591  
26 B2 1491 1435   -21 B2   1456  
27 B2 1362 1310   -68 B2   1378  
28 B2 1332 1281   -6 B2   1287  
29 B2 1203 1158   4 B2   1154  
30 B2 1113 1071   -5 B2   1076  
31 B2 634 610   -10 B2   620  
32 B2 538 518   -31 B2   549  
33 B2 159 153   -14 B2   167  
The calculated vibrational frequencies were scaled by 0.9621

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.