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Compare vibrational frequencies in CCCBDB for C2H2N4 (sym-tetrazine)

MP2=FULL/3-21G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3080 70 Ag 3010  
2 Ag 1161 -254 Ag 1415  
3 Ag 792 -217 Ag 1009  
4 Ag 689 -47 Ag 736  
5 Au 309 -26 Au 335  
6 B1u 3078 -8 B1u 3086  
7 B1u 1096 -108 B1u 1204  
8 B1u 960 -133 B1u 1093  
9 B2g 954 -40 B2g 994  
10 B2g 752 -49 B2g 801  
11 B2u 1359 -89 B2u 1448  
12 B2u 938 -166 B2u 1104  
13 B2u 664 -219 B2u 883  
14 B3g 1345 -180 B3g 1525  
15 B3g 1203 -87 B3g 1290  
16 B3g 581 -59 B3g 640  
17 B3u 900 -29 B3u 929  
18 B3u 259 5 B3u 254  
The calculated vibrational frequencies were scaled by 0.948

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.