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

BLYP/6-31G

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3545 98 A' 3447  
2 A' 3240 138 A' 3102  
3 A' 1395 -46 A' 1441  
4 A' 1331 -53 A' 1384  
5 A' 1170 -89 A' 1259  
6 A' 1107 -52 A' 1159  
7 A' 1065 -19 A' 1084  
8 A' 975 -40 A' 1015  
9 A' 945 -57 A' 1002  
10 A' 792 -177 A' 969  
11 A' 713 -212 A' 925  
12 A" 825 -81 A" 906  
13 A" 669 6 A" 663  
14 A" 660 2 A" 658  
15 A" 610 32 A" 578  
The calculated vibrational frequencies were scaled by 0.9924

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.