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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3055 45 Ag 3010  
2 Ag 1166 -249 Ag 1415  
3 Ag 848 -161 Ag 1009  
4 Ag 621 -115 Ag 736  
5 Au 175 -160 Au 335  
6 B1u 3053 -33 B1u 3086  
7 B1u 1005 -199 B1u 1204  
8 B1u 937 -156 B1u 1093  
9 B2g 848 -146 B2g 994  
10 B2g 684 -117 B2g 801  
11 B2u 1294 -154 B2u 1448  
12 B2u 961 -143 B2u 1104  
13 B2u 670 -213 B2u 883  
14 B3g 1312 -213 B3g 1525  
15 B3g 1139 -151 B3g 1290  
16 B3g 544 -96 B3g 640  
17 B3u 778 -151 B3u 929  
18 B3u 38i -292 B3u 254  
The calculated vibrational frequencies were scaled by 0.9136

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.