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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

B2PLYP=FULLultrafine/3-21G

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' 3290 3290           
2 A' 3216 3216           
3 A' 3194 3194           
4 A' 1679 1679           
5 A' 1478 1478           
6 A' 1313 1313           
7 A' 1223 1223           
8 A' 1115 1115           
9 A' 851 851           
10 A' 592 592           
11 A' 334 334   -156 A'   490 +-50
12 A" 1034 1034           
13 A" 1024 1024           
14 A" 686 686           
15 A" 188 188   38 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.