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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-169.390439
Energy at 298.15K-169.394337
HF Energy-168.871447
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/aug-cc-pVDZ
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' 3808 3652 90.34      
2 A' 3302 3167 1.78      
3 A' 3153 3024 3.57      
4 A' 1656 1588 5.86      
5 A' 1444 1385 11.67      
6 A' 1337 1282 73.77      
7 A' 1165 1117 8.16      
8 A' 899 862 107.28      
9 A' 527 505 6.20      
10 A" 960 921 36.51      
11 A" 792 759 6.45      
12 A" 417 400 125.86      

Unscaled Zero Point Vibrational Energy (zpe) 9730.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 9331.0 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/aug-cc-pVDZ
ABC
2.20169 0.39217 0.33288

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.146 -0.040 0.000
N2 0.000 0.552 0.000
O3 -1.038 -0.407 0.000
H4 1.242 -1.133 0.000
H5 2.019 0.613 0.000
H6 -1.832 0.149 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29052.21531.09661.09052.9840
N21.29051.41332.09312.02011.8754
O32.21531.41332.39313.22320.9685
H41.09662.09312.39311.91143.3301
H51.09052.02013.22321.91143.8787
H62.98401.87540.96853.33013.8787

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.956 N2 C1 H4 122.322
N2 C1 H5 115.836 N2 O3 H6 102.274
H4 C1 H5 121.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability