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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

B1B95/TZVP

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' 3282 3141           
2 A' 3190 3053           
3 A' 3174 3037           
4 A' 1709 1635           
5 A' 1638 1567           
6 A' 1418 1357           
7 A' 1290 1235           
8 A' 1154 1104           
9 A' 897 859           
10 A' 618 592           
11 A' 347 332   -158 A'   490 +-50
12 A" 1019 975           
13 A" 1012 969           
14 A" 690 660           
15 A" 177 169   19 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9569

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.