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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP4=FULL/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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-169.441361
Energy at 298.15K-169.445223
HF Energy-168.870464
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 MP4=FULL/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' 3790 3696        
2 A' 3264 3183        
3 A' 3121 3044        
4 A' 1647 1606        
5 A' 1435 1399        
6 A' 1330 1297        
7 A' 1155 1126        
8 A' 867 846        
9 A' 519 506        
10 A" 940 917        
11 A" 776 757        
12 A" 406 395        

Unscaled Zero Point Vibrational Energy (zpe) 9624.9 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 9386.2 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 MP4=FULL/aug-cc-pVDZ
ABC
2.17851 0.38915 0.33017

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.150 -0.036 0.000
N2 0.000 0.556 0.000
O3 -1.042 -0.414 0.000
H4 1.250 -1.130 0.000
H5 2.025 0.619 0.000
H6 -1.837 0.140 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29312.22371.09891.09292.9913
N21.29311.42362.09902.02581.8833
O32.22371.42362.40083.23580.9685
H41.09892.09902.40081.91303.3372
H51.09292.02583.23581.91303.8911
H62.99131.88330.96853.33723.8911

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.786 N2 C1 H4 122.478
N2 C1 H5 115.959 N2 O3 H6 102.190
H4 C1 H5 121.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability