return to home page

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

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3044 26 A' 3018  
2 A 2989 44 A' 2945  
3 A 2950 28 A' 2922  
4 A 2888 643 A' 2245  
5 A 2868 1396 A' 1472  
6 A 2238 799 A' 1439  
7 A 1463 32 A' 1431  
8 A 1441 73 A' 1368  
9 A 1428 229 A' 1199  
10 A 1415 288 A' 1127  
11 A 1329 404 A' 925  
12 A 1255 365 A' 890  
13 A 1161 575 A' 586  
14 A 1132 728 A' 404  
15 A 1103 860 A' 243  
16 A 985 -2000 A" 2985  
17 A 909 -2049 A" 2958  
18 A 869 -583 A" 1452  
19 A 574 -713 A" 1287  
20 A 376 -785 A" 1161  
21 A 346 -670 A" 1016  
22 A 245 -102 A" 347  
23 A 171 1 A" 170  
24 A 114 1 A" 113  
The calculated vibrational frequencies were scaled by 0.9835

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.