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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

TPSSh/aug-cc-pVTZ

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 A' 3242 3129           
2 A' 3153 3043           
3 A' 3136 3027           
4 A' 1666 1608           
5 A' 1545 1492           
6 A' 1421 1371           
7 A' 1285 1241           
8 A' 1136 1096           
9 A' 885 854           
10 A' 602 581           
11 A' 337 325   -165 A'   490 +-50
12 A" 1011 976           
13 A" 1005 970           
14 A" 677 653           
15 A" 179 173   23 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9652

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.