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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-169.421184
Energy at 298.15K-169.425088
HF Energy-168.878550
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)/6-311G*
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' 3821 3678        
2 A' 3240 3119        
3 A' 3106 2990        
4 A' 1687 1624        
5 A' 1472 1417        
6 A' 1374 1323        
7 A' 1197 1152        
8 A' 935 900        
9 A' 536 516        
10 A" 935 900        
11 A" 787 758        
12 A" 420 405        

Unscaled Zero Point Vibrational Energy (zpe) 9754.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9389.6 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)/6-311G*
ABC
2.25113 0.39524 0.33621

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.142 -0.042 0.000
N2 0.000 0.545 0.000
O3 -1.035 -0.398 0.000
H4 1.240 -1.130 0.000
H5 2.017 0.602 0.000
H6 -1.826 0.149 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28372.20581.09261.08672.9733
N21.28371.40082.08452.01801.8680
O32.20581.40082.39023.21210.9616
H41.09262.08452.39021.89803.3221
H51.08672.01803.21211.89803.8693
H62.97331.86800.96163.32213.8693

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.430 N2 C1 H4 122.401
N2 C1 H5 116.465 N2 O3 H6 102.925
H4 C1 H5 121.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability