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Compare vibrational frequencies in CCCBDB for CH2CHO (Vinyloxy radical)

MP2/3-21G*

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' 3331 3169           
2 A' 3214 3057           
3 A' 3023 2876   48 A'   2828 CH stretch
4 A' 1553 1477   -51 A'   1528 CCO stretch
5 A' 1509 1436   -50 A'   1486 CH2 scissors
6 A' 1333 1268   -108 A'   1376 OCH deform
7 A' 1057 1005   -138 A'   1143 CC stretch
8 A' 950 904   -53 A'   957 CC stretch
9 A' 507 482   -18 A'   500 CCO bend
10 A" 1076 1023   320 A"   703 CHO wag
11 A" 794 755   198 A"   557 CH2 wag
12 A" 513 488   84 A"   404 Torsion
The calculated vibrational frequencies were scaled by 0.9513

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.