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

Compare vibrational frequencies in CCCBDB for CH3NO3 (Methyl nitrate)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3089 81 A' 3008  
2 A' 2947 6 A' 2941  
3 A' 1720 42 A' 1678  
4 A' 1478 10 A' 1468  
5 A' 1424 -6 A' 1430  
6 A' 1133 -154 A' 1287  
7 A' 1101 -75 A' 1176  
8 A' 920 -97 A' 1017  
9 A' 748 -107 A' 854  
10 A' 584 -73 A' 657  
11 A' 499 -79 A' 578  
12 A' 296 -44 A' 340  
13 A" 3070 62 A" 3008  
14 A" 1454 -1 A" 1455  
15 A" 1108 -28 A" 1136  
16 A" 615 -143 A" 758  
17 A" 193   A"    
18 A" 116   A"    
The calculated vibrational frequencies were scaled by 0.9631

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.