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

MP2/3-21G*

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' 3592 3417   -30 A'   3447  
2 A' 3337 3174   72 A'   3102  
3 A' 1413 1344   -97 A'   1441  
4 A' 1373 1306   -78 A'   1384  
5 A' 1196 1138   -121 A'   1259  
6 A' 1123 1068   -91 A'   1159  
7 A' 987 939   -145 A'   1084  
8 A' 977 930   -85 A'   1015  
9 A' 910 866   -136 A'   1002  
10 A' 811 772   -197 A'   969  
11 A' 738 702   -223 A'   925  
12 A" 885 842   -64 A"   906  
13 A" 682 649   -14 A"   663  
14 A" 669 636   -22 A"   658  
15 A" 614 584   6 A"   578  
The calculated vibrational frequencies were scaled by 0.9513

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.