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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3118 108 Ag 3010  
2 Ag 1202 -213 Ag 1415  
3 Ag 863 -146 Ag 1009  
4 Ag 707 -29 Ag 736  
5 Au 266 -69 Au 335  
6 B1u 3117 31 B1u 3086  
7 B1u 1100 -104 B1u 1204  
8 B1u 982 -111 B1u 1093  
9 B2g 972 -22 B2g 994  
10 B2g 774 -27 B2g 801  
11 B2u 1376 -72 B2u 1448  
12 B2u 992 -112 B2u 1104  
13 B2u 637 -246 B2u 883  
14 B3g 1359 -166 B3g 1525  
15 B3g 1235 -55 B3g 1290  
16 B3g 602 -38 B3g 640  
17 B3u 909 -20 B3u 929  
18 B3u 114 -140 B3u 254  
The calculated vibrational frequencies were scaled by 0.9945

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.