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

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

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3091 81 Ag 3010  
2 Ag 1470 55 Ag 1415  
3 Ag 1042 33 Ag 1009  
4 Ag 727 -9 Ag 736  
5 Au 277 -58 Au 335  
6 B1u 3090 4 B1u 3086  
7 B1u 1214 10 B1u 1204  
8 B1u 1061 -32 B1u 1093  
9 B2g 955 -39 B2g 994  
10 B2g 815 14 B2g 801  
11 B2u 1410 -38 B2u 1448  
12 B2u 1142 38 B2u 1104  
13 B2u 1069 186 B2u 883  
14 B3g 1527 2 B3g 1525  
15 B3g 1256 -34 B3g 1290  
16 B3g 621 -19 B3g 640  
17 B3u 882 -47 B3u 929  
18 B3u 59 -195 B3u 254  
The calculated vibrational frequencies were scaled by 0.9887

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.