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

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

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3103 93 Ag 3010  
2 Ag 1402 -13 Ag 1415  
3 Ag 1006 -3 Ag 1009  
4 Ag 726 -10 Ag 736  
5 Au 271 -64 Au 335  
6 B1u 3102 16 B1u 3086  
7 B1u 1178 -26 B1u 1204  
8 B1u 1058 -35 B1u 1093  
9 B2g 952 -42 B2g 994  
10 B2g 801 0 B2g 801  
11 B2u 1406 -42 B2u 1448  
12 B2u 1114 10 B2u 1104  
13 B2u 977 94 B2u 883  
14 B3g 1495 -30 B3g 1525  
15 B3g 1259 -31 B3g 1290  
16 B3g 619 -21 B3g 640  
17 B3u 879 -50 B3u 929  
18 B3u 115 -139 B3u 254  
The calculated vibrational frequencies were scaled by 0.9942

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.