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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-169.101043
Energy at 298.15K-169.104882
HF Energy-168.758495
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 MP3=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' 3717 3717 41.53      
2 A' 3285 3285 6.51      
3 A' 3167 3167 1.56      
4 A' 1712 1712 2.24      
5 A' 1495 1495 8.65      
6 A' 1350 1350 82.20      
7 A' 1208 1208 6.56      
8 A' 814 814 65.84      
9 A' 512 512 9.76      
10 A" 1008 1008 48.98      
11 A" 791 791 0.95      
12 A" 389 389 210.31      

Unscaled Zero Point Vibrational Energy (zpe) 9723.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9723.4 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 MP3=FULL/6-31G
ABC
2.14319 0.37656 0.32029

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.160 0.005 0.000
N2 0.000 0.570 0.000
O3 -1.050 -0.457 0.000
H4 1.293 -1.077 0.000
H5 2.026 0.660 0.000
H6 -1.879 0.056 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29072.25821.09011.08623.0400
N21.29071.46892.09402.02841.9483
O32.25821.46892.42363.27310.9749
H41.09012.09402.42361.88613.3683
H51.08622.02843.27311.88613.9521
H63.04001.94830.97493.36833.9521

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.662 N2 C1 H4 122.949
N2 C1 H5 116.903 N2 O3 H6 103.897
H4 C1 H5 120.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability