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

Compare vibrational frequencies in CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3036 18 A' 3018  
2 A' 2887 -58 A' 2945  
3 A' 2880 -42 A' 2922  
4 A' 2281 36 A' 2245  
5 A' 1506 34 A' 1472  
6 A' 1486 47 A' 1439  
7 A' 1439 8 A' 1431  
8 A' 1359 -9 A' 1368  
9 A' 1139 -60 A' 1199  
10 A' 1066 -61 A' 1127  
11 A' 928 3 A' 925  
12 A' 894 4 A' 890  
13 A' 564 -22 A' 586  
14 A' 361 -43 A' 404  
15 A' 176 -67 A' 243  
16 A" 2937 -48 A" 2985  
17 A" 2907 -51 A" 2958  
18 A" 1480 28 A" 1452  
19 A" 1223 -64 A" 1287  
20 A" 1115 -46 A" 1161  
21 A" 1009 -7 A" 1016  
22 A" 443 96 A" 347  
23 A" 232 62 A" 170  
24 A" 87 -26 A" 113  
The calculated vibrational frequencies were scaled by 0.9567

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.