return to home page

IV.C.1. (XIII.D.1.)

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3124 114 Ag 3010  
2 Ag 1276 -139 Ag 1415  
3 Ag 919 -90 Ag 1009  
4 Ag 718 -18 Ag 736  
5 Au 304 -31 Au 335  
6 B1u 3122 36 B1u 3086  
7 B1u 1129 -75 B1u 1204  
8 B1u 1002 -91 B1u 1093  
9 B2g 986 -8 B2g 994  
10 B2g 788 -13 B2g 801  
11 B2u 1375 -73 B2u 1448  
12 B2u 1036 -68 B2u 1104  
13 B2u 730 -153 B2u 883  
14 B3g 1391 -134 B3g 1525  
15 B3g 1271 -19 B3g 1290  
16 B3g 604 -36 B3g 640  
17 B3u 926 -3 B3u 929  
18 B3u 228 -26 B3u 254  
The calculated vibrational frequencies were scaled by 0.9612

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.