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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-169.608894
Energy at 298.15K-169.612815
HF Energy-168.910068
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/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' 3848 3706        
2 A' 3263 3142        
3 A' 3145 3028        
4 A' 1674 1612        
5 A' 1463 1409        
6 A' 1350 1300        
7 A' 1185 1141        
8 A' 918 884        
9 A' 528 508        
10 A" 984 948        
11 A" 801 771        
12 A" 424 409        

Unscaled Zero Point Vibrational Energy (zpe) 9791.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9428.0 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 MP4=FULL/cc-pVTZ
ABC
2.27053 0.39685 0.33781

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.034 0.000
N2 0.000 0.543 0.000
O3 -1.033 -0.406 0.000
H4 1.243 -1.112 0.000
H5 2.001 0.610 0.000
H6 -1.814 0.154 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27662.20311.08241.07652.9589
N21.27661.40222.06952.00241.8553
O32.20311.40222.38313.19960.9610
H41.08242.06952.38311.88093.3090
H51.07652.00243.19961.88093.8426
H62.95891.85530.96103.30903.8426

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.572 N2 C1 H4 122.412
N2 C1 H5 116.380 N2 O3 H6 101.829
H4 C1 H5 121.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability