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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-169.348120
Energy at 298.15K-169.351996
HF Energy-168.835984
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 MP4/6-31G*
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' 3737 3568        
2 A' 3274 3126        
3 A' 3148 3005        
4 A' 1679 1603        
5 A' 1472 1405        
6 A' 1361 1300        
7 A' 1193 1139        
8 A' 908 867        
9 A' 527 503        
10 A" 941 899        
11 A" 792 756        
12 A" 413 394        

Unscaled Zero Point Vibrational Energy (zpe) 9722.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9283.1 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 MP4/6-31G*
ABC
2.19537 0.39147 0.33223

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.145 -0.036 0.000
N2 0.000 0.554 0.000
O3 -1.039 -0.412 0.000
H4 1.252 -1.123 0.000
H5 2.021 0.607 0.000
H6 -1.835 0.150 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28842.21631.09201.08692.9860
N21.28841.41872.09262.02211.8789
O32.21631.41872.39823.22550.9744
H41.09202.09262.39821.89383.3386
H51.08692.02213.22551.89383.8833
H62.98601.87890.97443.33863.8833

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.811 N2 C1 H4 122.849
N2 C1 H5 116.441 N2 O3 H6 101.856
H4 C1 H5 120.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability