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

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3051 33 A' 3018  
2 A' 2891 -54 A' 2945  
3 A' 2873 -49 A' 2922  
4 A' 2251 6 A' 2245  
5 A' 1518 46 A' 1472  
6 A' 1495 56 A' 1439  
7 A' 1443 12 A' 1431  
8 A' 1357 -11 A' 1368  
9 A' 1138 -61 A' 1199  
10 A' 1040 -87 A' 1127  
11 A' 930 5 A' 925  
12 A' 886 -4 A' 890  
13 A' 566 -20 A' 586  
14 A' 368 -36 A' 404  
15 A' 177 -66 A' 243  
16 A" 2936 -49 A" 2985  
17 A" 2892 -66 A" 2958  
18 A" 1484 32 A" 1452  
19 A" 1219 -68 A" 1287  
20 A" 1117 -44 A" 1161  
21 A" 1010 -6 A" 1016  
22 A" 450 103 A" 347  
23 A" 245 75 A" 170  
24 A" 92 -21 A" 113  
The calculated vibrational frequencies were scaled by 0.9909

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.