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Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2/6-31G*

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 3255 3069   -12 A1   3081  
2 A1 3243 3058   7 A1   3051  
3 A1 3228 3044   11 A1   3033  
4 A1 2200 2074   -168 A1   2242  
5 A1 1676 1581   -21 A1   1602  
6 A1 1550 1461   -35 A1   1496  
7 A1 1240 1170   -23 A1   1193  
8 A1 1232 1161   -18 A1   1179  
9 A1 1068 1007   -22 A1   1029  
10 A1 1026 967   -35 A1   1002  
11 A1 778 734   -28 A1   762  
12 A1 465 439   -23 A1   462  
13 A2 900 849   -126 A2   975  
14 A2 830 783   -62 A2   845  
15 A2 392 369   -30 A2   399  
16 B1 903 851   -139 B1   990  
17 B1 875 825   -97 B1   922  
18 B1 733 691   -65 B1   756  
19 B1 551 519   -169 B1   688  
20 B1 505 476   -66 B1   542  
21 B1 367 346   -26 B1   372  
22 B1 141 133   -8 B1   141  
23 B2 3250 3065   -22 B2   3087  
24 B2 3236 3052   22 B2   3030  
25 B2 1651 1557   -34 B2   1591  
26 B2 1506 1420   -36 B2   1456  
27 B2 1459 1376   -2 B2   1378  
28 B2 1366 1288   1 B2   1287  
29 B2 1220 1150   -4 B2   1154  
30 B2 1126 1062   -14 B2   1076  
31 B2 639 602   -18 B2   620  
32 B2 546 515   -34 B2   549  
33 B2 161 152   -15 B2   167  
The calculated vibrational frequencies were scaled by 0.943

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.