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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 3288 3079   -2 A1   3081  
2 A1 3276 3068   17 A1   3051  
3 A1 3261 3054   21 A1   3033  
4 A1 2201 2061   -181 A1   2242  
5 A1 1679 1573   -29 A1   1602  
6 A1 1552 1453   -43 A1   1496  
7 A1 1240 1161   -32 A1   1193  
8 A1 1227 1149   -30 A1   1179  
9 A1 1067 999   -30 A1   1029  
10 A1 1024 959   -43 A1   1002  
11 A1 777 728   -34 A1   762  
12 A1 464 435   -27 A1   462  
13 A2 920 862   -113 A2   975  
14 A2 840 787   -58 A2   845  
15 A2 389 365   -34 A2   399  
16 B1 923 864   -126 B1   990  
17 B1 887 831   -91 B1   922  
18 B1 736 689   -67 B1   756  
19 B1 546 511   -177 B1   688  
20 B1 497 465   -77 B1   542  
21 B1 365 342   -30 B1   372  
22 B1 141 132   -9 B1   141  
23 B2 3283 3075   -12 B2   3087  
24 B2 3269 3061   31 B2   3030  
25 B2 1654 1549   -42 B2   1591  
26 B2 1507 1412   -44 B2   1456  
27 B2 1461 1368   -10 B2   1378  
28 B2 1366 1279   -8 B2   1287  
29 B2 1212 1135   -19 B2   1154  
30 B2 1123 1052   -24 B2   1076  
31 B2 638 597   -23 B2   620  
32 B2 545 511   -38 B2   549  
33 B2 161 151   -16 B2   167  
The calculated vibrational frequencies were scaled by 0.9365

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.