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Compare vibrational frequencies in CCCBDB for CH2CHO (Vinyloxy radical)

CBS-Q

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' 3435 3435           
2 A' 3324 3324           
3 A' 3222 3222   394 A'   2828 CH stretch
4 A' 1600 1600   72 A'   1528 CCO stretch
5 A' 1546 1546   60 A'   1486 CH2 scissors
6 A' 1424 1424   48 A'   1376 OCH deform
7 A' 1215 1215   72 A'   1143 CC stretch
8 A' 1051 1051   94 A'   957 CC stretch
9 A' 536 536   36 A'   500 CCO bend
10 A" 1015 1015   312 A"   703 CHO wag
11 A" 770 770   213 A"   557 CH2 wag
12 A" 523 523   119 A"   404 Torsion
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.