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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3054 44 Ag 3010  
2 Ag 1247 -168 Ag 1415  
3 Ag 892 -117 Ag 1009  
4 Ag 631 -105 Ag 736  
5 Au 239 -96 Au 335  
6 B1u 3051 -35 B1u 3086  
7 B1u 1045 -159 B1u 1204  
8 B1u 936 -157 B1u 1093  
9 B2g 865 -129 B2g 994  
10 B2g 693 -108 B2g 801  
11 B2u 1307 -141 B2u 1448  
12 B2u 991 -113 B2u 1104  
13 B2u 706 -177 B2u 883  
14 B3g 1359 -166 B3g 1525  
15 B3g 1161 -129 B3g 1290  
16 B3g 554 -86 B3g 640  
17 B3u 796 -133 B3u 929  
18 B3u 198 -56 B3u 254  
The calculated vibrational frequencies were scaled by 0.8789

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.