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Compare vibrational frequencies in CCCBDB for CH2CHO (Vinyloxy radical)

ROHF/aug-cc-pVQZ

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' 3417 3417           
2 A' 3301 3301           
3 A' 3114 3114   286 A'   2828 CH stretch
4 A' 1928 1928   400 A'   1528 CCO stretch
5 A' 1585 1585   99 A'   1486 CH2 scissors
6 A' 1529 1529   153 A'   1376 OCH deform
7 A' 1222 1222   79 A'   1143 CC stretch
8 A' 1020 1020   63 A'   957 CC stretch
9 A' 543 543   43 A'   500 CCO bend
10 A" 1083 1083   380 A"   703 CHO wag
11 A" 662 662   105 A"   557 CH2 wag
12 A" 374 374   -30 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.