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

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3004 -14 A' 3018  
2 A' 2886 -59 A' 2945  
3 A' 2864 -58 A' 2922  
4 A' 2378 133 A' 2245  
5 A' 1472 -0 A' 1472  
6 A' 1454 15 A' 1439  
7 A' 1443 12 A' 1431  
8 A' 1392 24 A' 1368  
9 A' 1228 29 A' 1199  
10 A' 1157 30 A' 1127  
11 A' 997 72 A' 925  
12 A' 919 29 A' 890  
13 A' 541 -45 A' 586  
14 A' 368 -36 A' 404  
15 A' 180 -63 A' 243  
16 A" 2924 -61 A" 2985  
17 A" 2922 -36 A" 2958  
18 A" 1447 -5 A" 1452  
19 A" 1242 -45 A" 1287  
20 A" 1154 -7 A" 1161  
21 A" 1019 3 A" 1016  
22 A" 378 31 A" 347  
23 A" 202 32 A" 170  
24 A" 79 -34 A" 113  
The calculated vibrational frequencies were scaled by 0.908

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.