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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-169.628460
Energy at 298.15K-169.632368
HF Energy-168.913399
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 QCISD(T)=FULL/aug-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' 3839 3839        
2 A' 3241 3241        
3 A' 3135 3135        
4 A' 1693 1693        
5 A' 1454 1454        
6 A' 1349 1349        
7 A' 1173 1173        
8 A' 912 912        
9 A' 530 530        
10 A" 965 965        
11 A" 791 791        
12 A" 418 418        

Unscaled Zero Point Vibrational Energy (zpe) 9750.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9750.1 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
2.27384 0.39721 0.33814

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.030 0.000
N2 0.000 0.543 0.000
O3 -1.031 -0.409 0.000
H4 1.244 -1.108 0.000
H5 2.000 0.616 0.000
H6 -1.820 0.140 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27322.20101.08361.07742.9617
N21.27321.40342.06732.00091.8638
O32.20101.40342.37993.19920.9611
H41.08362.06732.37991.88233.3082
H51.07742.00093.19921.88233.8488
H62.96171.86380.96113.30823.8488

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.539 N2 C1 H4 122.399
N2 C1 H5 116.442 N2 O3 H6 102.428
H4 C1 H5 121.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability