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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3056 46 Ag 3010  
2 Ag 1137 -278 Ag 1415  
3 Ag 825 -184 Ag 1009  
4 Ag 616 -120 Ag 736  
5 Au 184 -151 Au 335  
6 B1u 3054 -32 B1u 3086  
7 B1u 989 -215 B1u 1204  
8 B1u 928 -165 B1u 1093  
9 B2g 844 -150 B2g 994  
10 B2g 671 -130 B2g 801  
11 B2u 1296 -152 B2u 1448  
12 B2u 938 -166 B2u 1104  
13 B2u 604 -279 B2u 883  
14 B3g 1302 -223 B3g 1525  
15 B3g 1122 -168 B3g 1290  
16 B3g 542 -98 B3g 640  
17 B3u 775 -154 B3u 929  
18 B3u 76 -178 B3u 254  
The calculated vibrational frequencies were scaled by 0.9252

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.