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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-169.705044
Energy at 298.15K-169.700514
HF Energy-168.840999
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 HF/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' 4128 3889 114.08      
2 A' 3438 3239 10.59      
3 A' 3325 3133 5.24      
4 A' 1939 1827 0.11      
5 A' 1604 1511 23.09      
6 A' 1511 1423 101.06      
7 A' 1315 1239 21.77      
8 A' 1074 1012 112.82      
9 A' 580 547 8.49      
10 A" 1135 1069 34.09      
11 A" 879 828 1.09      
12 A" 408 385 174.46      

Unscaled Zero Point Vibrational Energy (zpe) 10667.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10051.0 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 MP2=FULL/6-31G*
ABC
2.22467 0.39487 0.33535

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.141 -0.037 0.000
N2 0.000 0.549 0.000
O3 -1.034 -0.408 0.000
H4 1.246 -1.120 0.000
H5 2.012 0.606 0.000
H6 -1.829 0.154 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28292.20681.08801.08282.9763
N21.28291.40942.08332.01291.8714
O32.20681.40942.38923.21080.9733
H41.08802.08332.38921.88833.3288
H51.08282.01293.21081.88833.8678
H62.97631.87140.97333.32883.8678

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 112.001 N2 C1 H4 122.568
N2 C1 H5 117.340 N2 O3 H6 104.470
H4 C1 H5 120.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability