return to home page

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

Compare vibrational frequencies in CCCBDB for CH2N4 (1H-Tetrazole)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3537 90 A' 3447  
2 A' 3205 103 A' 3102  
3 A' 1392 -49 A' 1441  
4 A' 1324 -60 A' 1384  
5 A' 1131 -128 A' 1259  
6 A' 1106 -53 A' 1159  
7 A' 967 -117 A' 1084  
8 A' 943 -72 A' 1015  
9 A' 924 -78 A' 1002  
10 A' 840 -129 A' 969  
11 A' 781 -144 A' 925  
12 A" 750 -156 A" 906  
13 A" 728 65 A" 663  
14 A" 653 -5 A" 658  
15 A" 615 37 A" 578  
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.