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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-169.594247
Energy at 298.15K-169.598207
HF Energy-168.915203
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/aug-cc-pVTZ
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' 3946 3946 95.65      
2 A' 3284 3284 1.92      
3 A' 3179 3179 3.64      
4 A' 1767 1767 3.03      
5 A' 1486 1486 19.33      
6 A' 1390 1390 75.11      
7 A' 1209 1209 11.80      
8 A' 979 979 103.39      
9 A' 547 547 6.60      
10 A" 1004 1004 32.93      
11 A" 817 817 4.44      
12 A" 421 421 130.99      

Unscaled Zero Point Vibrational Energy (zpe) 10014.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10014.7 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/aug-cc-pVTZ
ABC
2.34426 0.40301 0.34389

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.129 -0.031 0.000
N2 0.000 0.533 0.000
O3 -1.024 -0.398 0.000
H4 1.236 -1.106 0.000
H5 1.990 0.612 0.000
H6 -1.811 0.141 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.26252.18421.08021.07432.9456
N21.26251.38412.05301.99141.8531
O32.18421.38412.36813.17850.9544
H41.08022.05302.36811.87643.2925
H51.07431.99143.17851.87643.8301
H62.94561.85310.95443.29253.8301

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 111.155 N2 C1 H4 122.215
N2 C1 H5 116.665 N2 O3 H6 103.298
H4 C1 H5 121.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability