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

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

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3130 120 Ag 3010  
2 Ag 1325 -90 Ag 1415  
3 Ag 942 -67 Ag 1009  
4 Ag 715 -21 Ag 736  
5 Au 352 17 Au 335  
6 B1u 3128 42 B1u 3086  
7 B1u 1152 -52 B1u 1204  
8 B1u 1035 -58 B1u 1093  
9 B2g 923 -71 B2g 994  
10 B2g 748 -53 B2g 801  
11 B2u 1398 -50 B2u 1448  
12 B2u 1043 -61 B2u 1104  
13 B2u 660 -223 B2u 883  
14 B3g 1450 -75 B3g 1525  
15 B3g 1267 -23 B3g 1290  
16 B3g 624 -16 B3g 640  
17 B3u 878 -51 B3u 929  
18 B3u 310 56 B3u 254  
The calculated vibrational frequencies were scaled by 0.9595

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.