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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

B1B95/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' 3295 3156           
2 A' 3196 3061           
3 A' 3179 3045           
4 A' 1707 1635           
5 A' 1641 1572           
6 A' 1402 1343           
7 A' 1274 1221           
8 A' 1156 1107           
9 A' 899 861           
10 A' 615 589           
11 A' 343 328   -162 A'   490 +-50
12 A" 1018 975           
13 A" 994 952           
14 A" 683 654           
15 A" 180 173   23 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9579

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.