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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-169.605787
Energy at 298.15K-169.609715
HF Energy-168.910543
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 CCSD(T)=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' 3865 3702        
2 A' 3261 3124        
3 A' 3147 3015        
4 A' 1698 1627        
5 A' 1470 1408        
6 A' 1362 1304        
7 A' 1193 1143        
8 A' 931 892        
9 A' 532 509        
10 A" 993 952        
11 A" 800 766        
12 A" 422 404        

Unscaled Zero Point Vibrational Energy (zpe) 9835.4 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9422.3 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 CCSD(T)=FULL/cc-pVTZ
ABC
2.28049 0.39828 0.33907

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 -0.034 0.000
N2 0.000 0.542 0.000
O3 -1.031 -0.404 0.000
H4 1.240 -1.111 0.000
H5 2.001 0.608 0.000
H6 -1.814 0.151 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27382.19851.08211.07642.9558
N21.27381.39912.06642.00161.8553
O32.19851.39912.37843.19580.9598
H41.08212.06642.37841.87943.3044
H51.07642.00163.19581.87943.8415
H62.95581.85530.95983.30443.8415

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.587 N2 C1 H4 122.380
N2 C1 H5 116.539 N2 O3 H6 102.113
H4 C1 H5 121.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability