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

PBEPBE/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3485 3322   -125 A'   3447  
2 A' 3246 3095   -7 A'   3102  
3 A' 1371 1308   -133 A'   1441  
4 A' 1314 1252   -132 A'   1384  
5 A' 1164 1110   -149 A'   1259  
6 A' 1107 1056   -103 A'   1159  
7 A' 1017 970   -114 A'   1084  
8 A' 970 925   -90 A'   1015  
9 A' 934 891   -111 A'   1002  
10 A' 803 765   -204 A'   969  
11 A' 731 697   -228 A'   925  
12 A" 866 826   -80 A"   906  
13 A" 659 628   -35 A"   663  
14 A" 651 621   -37 A"   658  
15 A" 596 568   -10 A"   578  
The calculated vibrational frequencies were scaled by 0.9535

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.