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Compare vibrational frequencies in CCCBDB for C6H5CN (phenyl cyanide)

MP2=FULL/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 3284 3085   4 A1   3081  
2 A1 3272 3073   22 A1   3051  
3 A1 3257 3059   26 A1   3033  
4 A1 2193 2060   -182 A1   2242  
5 A1 1672 1570   -32 A1   1602  
6 A1 1545 1452   -44 A1   1496  
7 A1 1236 1161   -32 A1   1193  
8 A1 1225 1150   -29 A1   1179  
9 A1 1063 998   -31 A1   1029  
10 A1 1022 960   -42 A1   1002  
11 A1 775 728   -34 A1   762  
12 A1 464 436   -26 A1   462  
13 A2 924 868   -107 A2   975  
14 A2 837 786   -59 A2   845  
15 A2 381 358   -41 A2   399  
16 B1 916 860   -130 B1   990  
17 B1 881 828   -94 B1   922  
18 B1 726 682   -74 B1   756  
19 B1 467 439   -249 B1   688  
20 B1 368 346   -196 B1   542  
21 B1 254 239   -133 B1   372  
22 B1 124 116   -25 B1   141  
23 B2 3279 3080   -7 B2   3087  
24 B2 3265 3066   36 B2   3030  
25 B2 1646 1546   -45 B2   1591  
26 B2 1502 1411   -45 B2   1456  
27 B2 1461 1372   -6 B2   1378  
28 B2 1364 1281   -6 B2   1287  
29 B2 1209 1136   -18 B2   1154  
30 B2 1120 1052   -24 B2   1076  
31 B2 637 598   -22 B2   620  
32 B2 543 510   -39 B2   549  
33 B2 159 150   -17 B2   167  
The calculated vibrational frequencies were scaled by 0.9392

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.