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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3045 27 A' 3018  
2 A' 2887 -58 A' 2945  
3 A' 2866 -56 A' 2922  
4 A' 2266 21 A' 2245  
5 A' 1448 -24 A' 1472  
6 A' 1426 -13 A' 1439  
7 A' 1408 -23 A' 1431  
8 A' 1342 -26 A' 1368  
9 A' 1163 -36 A' 1199  
10 A' 1102 -25 A' 1127  
11 A' 954 29 A' 925  
12 A' 921 31 A' 890  
13 A' 527 -59 A' 586  
14 A' 361 -43 A' 404  
15 A' 171 -72 A' 243  
16 A" 2935 -50 A" 2985  
17 A" 2885 -73 A" 2958  
18 A" 1421 -31 A" 1452  
19 A" 1199 -88 A" 1287  
20 A" 1128 -33 A" 1161  
21 A" 981 -35 A" 1016  
22 A" 356 9 A" 347  
23 A" 219 49 A" 170  
24 A" 86 -27 A" 113  
The calculated vibrational frequencies were scaled by 0.9931

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.