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

CCD/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3262 3130   120 Ag   3010  
2 Ag 1380 1325   -90 Ag   1415  
3 Ag 982 942   -67 Ag   1009  
4 Ag 745 715   -21 Ag   736  
5 Au 367 352   17 Au   335  
6 B1u 3260 3128   42 B1u   3086  
7 B1u 1200 1152   -52 B1u   1204  
8 B1u 1078 1035   -58 B1u   1093  
9 B2g 962 923   -71 B2g   994  
10 B2g 780 748   -53 B2g   801  
11 B2u 1457 1398   -50 B2u   1448  
12 B2u 1087 1043   -61 B2u   1104  
13 B2u 688 660   -223 B2u   883  
14 B3g 1512 1450   -75 B3g   1525  
15 B3g 1320 1267   -23 B3g   1290  
16 B3g 650 624   -16 B3g   640  
17 B3u 915 878   -51 B3u   929  
18 B3u 323 310   56 B3u   254  
The calculated vibrational frequencies were scaled by 0.9595

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.