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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-169.376238
Energy at 298.15K-169.380122
HF Energy-168.846433
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)/6-31G**
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' 3870 3671        
2 A' 3315 3144        
3 A' 3186 3022        
4 A' 1699 1611        
5 A' 1478 1402        
6 A' 1359 1289        
7 A' 1197 1136        
8 A' 914 867        
9 A' 527 500        
10 A" 954 905        
11 A" 791 751        
12 A" 409 388        

Unscaled Zero Point Vibrational Energy (zpe) 9849.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 9341.8 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 CCSD(T)/6-31G**
ABC
2.20205 0.39332 0.33371

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.143 -0.036 0.000
N2 0.000 0.555 0.000
O3 -1.037 -0.412 0.000
H4 1.246 -1.117 0.000
H5 2.016 0.601 0.000
H6 -1.826 0.143 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28662.21171.08581.08112.9747
N21.28661.41722.08482.01701.8721
O32.21171.41722.38893.21660.9653
H41.08582.08482.38891.88293.3207
H51.08112.01703.21661.88293.8700
H62.97471.87210.96533.32073.8700

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.680 N2 C1 H4 122.766
N2 C1 H5 116.569 N2 O3 H6 101.910
H4 C1 H5 120.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability