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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3126 116 Ag 3010  
2 Ag 1266 -149 Ag 1415  
3 Ag 910 -99 Ag 1009  
4 Ag 720 -16 Ag 736  
5 Au 313 -22 Au 335  
6 B1u 3124 38 B1u 3086  
7 B1u 1128 -76 B1u 1204  
8 B1u 1003 -90 B1u 1093  
9 B2g 986 -8 B2g 994  
10 B2g 787 -14 B2g 801  
11 B2u 1382 -66 B2u 1448  
12 B2u 1028 -76 B2u 1104  
13 B2u 701 -182 B2u 883  
14 B3g 1388 -137 B3g 1525  
15 B3g 1273 -17 B3g 1290  
16 B3g 608 -32 B3g 640  
17 B3u 926 -3 B3u 929  
18 B3u 242 -12 B3u 254  
The calculated vibrational frequencies were scaled by 0.9649

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.