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

BLYP/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' 3451 3432   -15 A'   3447  
2 A' 3229 3211   109 A'   3102  
3 A' 1364 1357   -84 A'   1441  
4 A' 1296 1288   -96 A'   1384  
5 A' 1157 1151   -108 A'   1259  
6 A' 1091 1085   -74 A'   1159  
7 A' 997 992   -92 A'   1084  
8 A' 961 956   -59 A'   1015  
9 A' 922 917   -85 A'   1002  
10 A' 755 751   -218 A'   969  
11 A' 682 678   -247 A'   925  
12 A" 862 858   -48 A"   906  
13 A" 647 644   -19 A"   663  
14 A" 637 634   -24 A"   658  
15 A" 560 557   -21 A"   578  
The calculated vibrational frequencies were scaled by 0.9945

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.