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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-169.449467
Energy at 298.15K-169.453425
HF Energy-168.880797
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/6-311G*
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' 3930 3930 62.88      
2 A' 3295 3295 5.14      
3 A' 3164 3164 3.65      
4 A' 1764 1764 0.83      
5 A' 1503 1503 42.54      
6 A' 1414 1414 71.13      
7 A' 1232 1232 11.33      
8 A' 999 999 93.51      
9 A' 553 553 7.53      
10 A" 976 976 41.68      
11 A" 815 815 4.96      
12 A" 424 424 168.69      

Unscaled Zero Point Vibrational Energy (zpe) 10033.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10033.8 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/6-311G*
ABC
2.32086 0.40099 0.34191

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.133 -0.041 0.000
N2 0.000 0.535 0.000
O3 -1.028 -0.390 0.000
H4 1.233 -1.124 0.000
H5 2.006 0.600 0.000
H6 -1.818 0.147 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27142.18891.08801.08262.9567
N21.27141.38322.06802.00681.8586
O32.18891.38322.37723.19090.9552
H41.08802.06802.37721.88943.3051
H51.08262.00683.19091.88943.8500
H62.95671.85860.95523.30513.8500

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 111.017 N2 C1 H4 122.246
N2 C1 H5 116.739 N2 O3 H6 103.762
H4 C1 H5 121.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability