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

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

CID/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3113 103 Ag 3010  
2 Ag 1313 -102 Ag 1415  
3 Ag 936 -73 Ag 1009  
4 Ag 729 -7 Ag 736  
5 Au 362 27 Au 335  
6 B1u 3110 24 B1u 3086  
7 B1u 1147 -57 B1u 1204  
8 B1u 1024 -69 B1u 1093  
9 B2g 985 -9 B2g 994  
10 B2g 786 -15 B2g 801  
11 B2u 1393 -55 B2u 1448  
12 B2u 1030 -74 B2u 1104  
13 B2u 557 -326 B2u 883  
14 B3g 1431 -94 B3g 1525  
15 B3g 1284 -6 B3g 1290  
16 B3g 612 -28 B3g 640  
17 B3u 931 2 B3u 929  
18 B3u 337 83 B3u 254  
The calculated vibrational frequencies were scaled by 0.9305

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.