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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-169.440123
Energy at 298.15K-169.443989
HF Energy-168.870905
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/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' 3804 3695        
2 A' 3258 3164        
3 A' 3119 3029        
4 A' 1666 1618        
5 A' 1440 1399        
6 A' 1341 1302        
7 A' 1161 1128        
8 A' 878 853        
9 A' 522 507        
10 A" 945 918        
11 A" 772 750        
12 A" 402 390        

Unscaled Zero Point Vibrational Energy (zpe) 9654.5 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 9376.5 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/aug-cc-pVDZ
ABC
2.18541 0.39017 0.33106

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.148 -0.036 0.000
N2 0.000 0.556 0.000
O3 -1.040 -0.413 0.000
H4 1.247 -1.130 0.000
H5 2.025 0.616 0.000
H6 -1.836 0.138 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29112.22031.09891.09312.9884
N21.29111.42122.09692.02631.8825
O32.22031.42122.39733.23370.9675
H41.09892.09692.39731.91163.3335
H51.09312.02633.23371.91163.8905
H62.98841.88250.96753.33353.8905

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.798 N2 C1 H4 122.446
N2 C1 H5 116.148 N2 O3 H6 102.344
H4 C1 H5 121.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability