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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-32.979377
Energy at 298.15K-32.983246
HF Energy-32.525285
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/CEP-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' 3791 3599 74.46      
2 A' 3310 3143 9.94      
3 A' 3170 3009 8.61      
4 A' 1662 1578 2.23      
5 A' 1454 1381 13.83      
6 A' 1345 1277 85.68      
7 A' 1173 1114 6.24      
8 A' 923 876 93.72      
9 A' 518 491 7.61      
10 A" 929 882 58.03      
11 A" 789 749 7.81      
12 A" 418 397 158.46      

Unscaled Zero Point Vibrational Energy (zpe) 9740.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9247.5 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/CEP-31G*
ABC
2.14749 0.38748 0.32825

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.154 -0.043 0.000
N2 0.000 0.560 0.000
O3 -1.045 -0.411 0.000
H4 1.249 -1.138 0.000
H5 2.031 0.609 0.000
H6 -1.842 0.156 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.30182.22901.09911.09283.0022
N21.30181.42682.10792.03121.8859
O32.22901.42682.40583.24030.9784
H41.09912.10792.40581.91393.3505
H51.09282.03123.24031.91393.8991
H63.00221.88590.97843.35053.8991

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.467 N2 C1 H4 122.572
N2 C1 H5 115.773 N2 O3 H6 101.647
H4 C1 H5 121.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability