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Compare vibrational frequencies in CCCBDB for C2H3NO (Nitrosoethylene)

HF/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' 3476 3130           
2 A' 3400 3061           
3 A' 3362 3027           
4 A' 1824 1642           
5 A' 1751 1576           
6 A' 1564 1409           
7 A' 1412 1272           
8 A' 1276 1149           
9 A' 993 895           
10 A' 648 583           
11 A' 374 337   -153 A'   490 +-50
12 A" 1180 1062           
13 A" 1106 996           
14 A" 763 687           
15 A" 195 176   26 A"   150 +-20
The calculated vibrational frequencies were scaled by 0.9004

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.