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Compare vibrational frequencies in CCCBDB for CH3ONO (Methyl nitrite)

QCISD/3-21G

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' 3110 3014   -23 A'   3037  
2 A' 3036 2942   -8 A'   2950  
3 A' 1583 1534   -79 A'   1613  
4 A' 1486 1441   -14 A'   1454  
5 A' 1364 1322   -86 A'   1408  
6 A' 1179 1142   -96 A'   1239  
7 A' 979 948   -42 A'   991  
8 A' 809 784   -54 A'   838  
9 A' 535 518   -109 A'   627  
10 A' 330 320   -26 A'   346  
11 A" 3113 3017   27 A"   2991  
12 A" 1566 1518   80 A"   1438  
13 A" 1150 1115   -28 A"   1143  
14 A" 193 187    A"      
15 A" 94 92   -94 A"   186  
The calculated vibrational frequencies were scaled by 0.9692

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.