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

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3065 47 A' 3018  
2 A 3022 77 A' 2945  
3 A 2991 69 A' 2922  
4 A 2912 667 A' 2245  
5 A 2909 1437 A' 1472  
6 A 2065 626 A' 1439  
7 A 1464 33 A' 1431  
8 A 1449 81 A' 1368  
9 A 1435 236 A' 1199  
10 A 1423 296 A' 1127  
11 A 1327 402 A' 925  
12 A 1246 356 A' 890  
13 A 1161 575 A' 586  
14 A 1130 726 A' 404  
15 A 1100 857 A' 243  
16 A 984 -2001 A" 2985  
17 A 895 -2063 A" 2958  
18 A 859 -593 A" 1452  
19 A 553 -734 A" 1287  
20 A 367 -794 A" 1161  
21 A 309 -707 A" 1016  
22 A 237 -110 A" 347  
23 A 161 -9 A" 170  
24 A 111 -2 A" 113  
The calculated vibrational frequencies were scaled by 0.9406

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.