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

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

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3072 62 Ag 3010  
2 Ag 1461 46 Ag 1415  
3 Ag 1045 36 Ag 1009  
4 Ag 732 -4 Ag 736  
5 Au 276 -59 Au 335  
6 B1u 3072 -14 B1u 3086  
7 B1u 1219 15 B1u 1204  
8 B1u 1066 -27 B1u 1093  
9 B2g 964 -30 B2g 994  
10 B2g 821 20 B2g 801  
11 B2u 1414 -34 B2u 1448  
12 B2u 1136 32 B2u 1104  
13 B2u 1046 163 B2u 883  
14 B3g 1521 -4 B3g 1525  
15 B3g 1263 -27 B3g 1290  
16 B3g 627 -13 B3g 640  
17 B3u 890 -39 B3u 929  
18 B3u 18 -236 B3u 254  
The calculated vibrational frequencies were scaled by 0.9885

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.