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)

wB97X-D/6-311G*

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' 3269 3269           
2 A' 3183 3183           
3 A' 3163 3163           
4 A' 1723 1723           
5 A' 1671 1671           
6 A' 1429 1429           
7 A' 1298 1298           
8 A' 1167 1167           
9 A' 909 909           
10 A' 626 626           
11 A' 354 354   -136 A'   490 +-50
12 A" 1016 1016           
13 A" 1014 1014           
14 A" 690 690           
15 A" 174 174   24 A"   150 +-20
The calculated vibrational frequencies were scaled by 1

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.