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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-169.097785
Energy at 298.15K-169.101568
HF Energy-168.755276
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=FULL/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' 3632 3451 44.53      
2 A' 3300 3135 4.88      
3 A' 3171 3013 1.49      
4 A' 1628 1547 4.53      
5 A' 1476 1403 3.99      
6 A' 1304 1239 79.19      
7 A' 1188 1129 7.49      
8 A' 747 710 65.10      
9 A' 495 471 9.82      
10 A" 1003 953 51.88      
11 A" 785 746 1.55      
12 A" 379 361 202.46      

Unscaled Zero Point Vibrational Energy (zpe) 9554.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 9077.5 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=FULL/6-31G
ABC
2.06059 0.37087 0.31430

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.168 0.010 0.000
N2 0.000 0.585 0.000
O3 -1.057 -0.475 0.000
H4 1.298 -1.072 0.000
H5 2.030 0.670 0.000
H6 -1.884 0.054 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.30222.27741.08941.08553.0528
N21.30221.49652.10442.03201.9575
O32.27741.49652.42913.29240.9817
H41.08942.10442.42911.88943.3751
H51.08552.03203.29241.88943.9625
H63.05281.95750.98173.37513.9625

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 108.726 N2 C1 H4 123.019
N2 C1 H5 116.357 N2 O3 H6 102.348
H4 C1 H5 120.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability