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Compare vibrational frequencies in CCCBDB for CH2CHO (Vinyloxy radical)

B3LYP/SDD

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' 3297 3169           
2 A' 3166 3044           
3 A' 3047 2929   101 A'   2828 CH stretch
4 A' 1486 1428   -100 A'   1528 CCO stretch
5 A' 1457 1400   -86 A'   1486 CH2 scissors
6 A' 1334 1283   -93 A'   1376 OCH deform
7 A' 1177 1132   -11 A'   1143 CC stretch
8 A' 997 958   1 A'   957 CC stretch
9 A' 497 478   -22 A'   500 CCO bend
10 A" 989 951   248 A"   703 CHO wag
11 A" 844 811   254 A"   557 CH2 wag
12 A" 492 473   69 A"   404 Torsion
The calculated vibrational frequencies were scaled by 0.9613

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.