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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-169.428020
Energy at 298.15K-169.431908
HF Energy-168.904898
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/TZVP
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' 3855 3654 90.73      
2 A' 3313 3141 2.45      
3 A' 3173 3008 3.20      
4 A' 1679 1591 3.95      
5 A' 1475 1398 7.39      
6 A' 1352 1281 85.51      
7 A' 1200 1137 6.08      
8 A' 923 875 105.21      
9 A' 537 509 5.98      
10 A" 956 906 40.28      
11 A" 799 758 6.23      
12 A" 388 368 144.78      

Unscaled Zero Point Vibrational Energy (zpe) 9825.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9313.4 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/TZVP
ABC
2.25624 0.39642 0.33718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.033 0.000
N2 0.000 0.545 0.000
O3 -1.033 -0.409 0.000
H4 1.246 -1.113 0.000
H5 2.001 0.616 0.000
H6 -1.819 0.150 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27672.20371.08531.07932.9629
N21.27671.40552.07342.00241.8609
O32.20371.40552.38483.20230.9642
H41.08532.07342.38481.88673.3143
H51.07932.00243.20231.88673.8480
H62.96291.86090.96423.31433.8480

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.399 N2 C1 H4 122.550
N2 C1 H5 116.154 N2 O3 H6 101.881
H4 C1 H5 121.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability