return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

B3LYPultrafine/aug-cc-pVDZ

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' 3263 3166           
2 A' 3165 3072           
3 A' 3150 3057           
4 A' 1674 1625           
5 A' 1581 1534           
6 A' 1404 1363           
7 A' 1276 1239           
8 A' 1143 1109           
9 A' 893 866           
10 A' 612 594           
11 A' 351 340   -150 A'   490 +-50
12 A" 1017 987           
13 A" 987 957           
14 A" 677 657           
15 A" 184 178   28 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9704

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.