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

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

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3097 87 Ag 3010  
2 Ag 1571 156 Ag 1415  
3 Ag 1068 59 Ag 1009  
4 Ag 748 12 Ag 736  
5 Au 408 73 Au 335  
6 B1u 3095 9 B1u 3086  
7 B1u 1248 44 B1u 1204  
8 B1u 1084 -9 B1u 1093  
9 B2g 997 3 B2g 994  
10 B2g 819 18 B2g 801  
11 B2u 1485 37 B2u 1448  
12 B2u 1151 47 B2u 1104  
13 B2u 807 -76 B2u 883  
14 B3g 1629 104 B3g 1525  
15 B3g 1298 8 B3g 1290  
16 B3g 642 2 B3g 640  
17 B3u 936 7 B3u 929  
18 B3u 372 118 B3u 254  
The calculated vibrational frequencies were scaled by 0.908

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.