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

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2994 -24 A' 3018  
2 A' 2879 -66 A' 2945  
3 A 2931 9 A' 2922  
4 A' 2364 119 A' 2245  
5 A 2873 1401 A' 1472  
6 A' 1483 44 A' 1439  
7 A 1490 59 A' 1431  
8 A' 1408 40 A' 1368  
9 A 1478 279 A' 1199  
10 A' 1155 28 A' 1127  
11 A 1384 459 A' 925  
12 A' 912 22 A' 890  
13 A 1223 637 A' 586  
14 A' 367 -37 A' 404  
15 A 1156 913 A' 243  
16 A" 2914 -71 A" 2985  
17 A 935 -2023 A" 2958  
18 A" 1478 26 A" 1452  
19 A 584 -703 A" 1287  
20 A" 1166 5 A" 1161  
21 A 367 -649 A" 1016  
22 A" 377 30 A" 347  
23 A 167 -3 A" 170  
24 A" 82 -31 A" 113  
The calculated vibrational frequencies were scaled by 0.8985

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.