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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-169.337158
Energy at 298.15K-169.341070
HF Energy-168.847092
Nuclear repulsion energy 
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3877 3631 76.87      
2 A' 3357 3144 4.66      
3 A' 3218 3014 2.61      
4 A' 1697 1590 2.31      
5 A' 1485 1391 7.48      
6 A' 1358 1272 87.44      
7 A' 1203 1126 9.34      
8 A' 938 878 93.41      
9 A' 531 497 6.85      
10 A" 971 910 34.65      
11 A" 812 761 4.71      
12 A" 417 391 143.73      

Unscaled Zero Point Vibrational Energy (zpe) 9931.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 9301.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G**
ABC
2.22386 0.39538 0.33569

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.141 -0.039 0.000
N2 0.000 0.550 0.000
O3 -1.035 -0.407 0.000
H4 1.243 -1.118 0.000
H5 2.009 0.602 0.000
H6 -1.822 0.153 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28412.20651.08401.07882.9689
N21.28411.40942.08022.00991.8646
O32.20651.40942.38573.20650.9659
H41.08402.08022.38571.88273.3175
H51.07882.00993.20651.88273.8572
H62.96891.86460.96593.31753.8572

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.922 N2 C1 H4 122.689
N2 C1 H5 116.285 N2 O3 H6 101.818
H4 C1 H5 121.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability