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Compare vibrational frequencies in CCCBDB for C2H5CN (ethyl cyanide)

B2PLYP=FULLultrafine/STO-3G

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 A' 3537 3537   536 A'   3001  
2 A' 3376 3376   421 A'   2955  
3 A' 3363 3363   463 A'   2900  
4 A' 2302 2302   48 A'   2254  
5 A' 1707 1707   242 A'   1465  
6 A' 1659 1659   226 A'   1433  
7 A' 1594 1594   207 A'   1387  
8 A' 1484 1484   165 A'   1319  
9 A' 1196 1196   119 A'   1077  
10 A' 1103 1103   98 A'   1005  
11 A' 877 877   41 A'   836  
12 A' 543 543   -2 A'   545  
13 A' 213 213   -13 A'   226  
14 A" 3541 3541   540 A"   3001  
15 A" 3479 3479   630 A"   2849  
16 A" 1701 1701   236 A"   1465  
17 A" 1401 1401   145 A"   1256  
18 A" 1217 1217   195 A"   1022  
19 A" 861 861   75 A"   786  
20 A" 374 374   -4 A"   378  
21 A" 212 212   -10 A"   222  
The calculated vibrational frequencies were scaled by 1

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.