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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

wB97X-D/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' 3270 3128           
2 A' 3184 3046           
3 A' 3165 3028           
4 A' 1713 1639           
5 A' 1650 1579           
6 A' 1425 1363           
7 A' 1295 1239           
8 A' 1159 1109           
9 A' 904 865           
10 A' 622 595           
11 A' 356 340   -150 A'   490 +-50
12 A" 1030 985           
13 A" 1011 967           
14 A" 691 661           
15 A" 172 164   14 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9566

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.