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Compare vibrational frequencies in CCCBDB for C2H5CN (ethyl cyanide)

CBS-Q

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' 3283 3283   282 A'   3001  
2 A' 3227 3227   272 A'   2955  
3 A' 3205 3205   305 A'   2900  
4 A' 2619 2619   365 A'   2254  
5 A' 1638 1638   173 A'   1465  
6 A' 1613 1613   180 A'   1433  
7 A' 1554 1554   167 A'   1387  
8 A' 1481 1481   162 A'   1319  
9 A' 1188 1188   111 A'   1077  
10 A' 1077 1077   72 A'   1005  
11 A' 886 886   50 A'   836  
12 A' 596 596   51 A'   545  
13 A' 234 234   8 A'   226  
14 A" 3292 3292   291 A"   3001  
15 A" 3266 3266   417 A"   2849  
16 A" 1630 1630   165 A"   1465  
17 A" 1402 1402   146 A"   1256  
18 A" 1219 1219   197 A"   1022  
19 A" 851 851   65 A"   786  
20 A" 435 435   57 A"   378  
21 A" 243 243   21 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.