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Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/6-31+G**

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 3282 3087   6 A1   3081  
2 A1 3270 3075   24 A1   3051  
3 A1 3255 3061   28 A1   3033  
4 A1 2185 2055   -187 A1   2242  
5 A1 1668 1569   -33 A1   1602  
6 A1 1542 1451   -45 A1   1496  
7 A1 1233 1160   -33 A1   1193  
8 A1 1222 1150   -29 A1   1179  
9 A1 1061 998   -31 A1   1029  
10 A1 1021 961   -41 A1   1002  
11 A1 774 728   -34 A1   762  
12 A1 463 436   -26 A1   462  
13 A2 913 859   -116 A2   975  
14 A2 829 780   -65 A2   845  
15 A2 377 355   -44 A2   399  
16 B1 906 852   -138 B1   990  
17 B1 874 822   -100 B1   922  
18 B1 720 677   -79 B1   756  
19 B1 447 421   -267 B1   688  
20 B1 351 330   -212 B1   542  
21 B1 217 204   -168 B1   372  
22 B1 113 107   -34 B1   141  
23 B2 3277 3082   -5 B2   3087  
24 B2 3262 3069   39 B2   3030  
25 B2 1643 1545   -46 B2   1591  
26 B2 1499 1410   -46 B2   1456  
27 B2 1459 1372   -6 B2   1378  
28 B2 1361 1281   -6 B2   1287  
29 B2 1207 1135   -19 B2   1154  
30 B2 1118 1051   -25 B2   1076  
31 B2 636 598   -22 B2   620  
32 B2 540 508   -41 B2   549  
33 B2 158 148   -19 B2   167  
The calculated vibrational frequencies were scaled by 0.9406

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.