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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-169.348812
Energy at 298.15K-169.352684
HF Energy-168.836078
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)/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' 3730 3578        
2 A' 3266 3133        
3 A' 3144 3016        
4 A' 1693 1624        
5 A' 1473 1413        
6 A' 1366 1311        
7 A' 1196 1147        
8 A' 908 871        
9 A' 528 506        
10 A" 946 907        
11 A" 786 754        
12 A" 409 392        

Unscaled Zero Point Vibrational Energy (zpe) 9721.3 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 9325.6 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 QCISD(T)/6-31G*
ABC
2.19297 0.39195 0.33252

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.144 -0.035 0.000
N2 0.000 0.555 0.000
O3 -1.038 -0.414 0.000
H4 1.250 -1.122 0.000
H5 2.022 0.607 0.000
H6 -1.836 0.146 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28712.21441.09211.08732.9852
N21.28711.41942.09142.02251.8807
O32.21441.41942.39493.22520.9746
H41.09212.09142.39491.89303.3360
H51.08732.02253.22521.89303.8850
H62.98521.88070.97463.33603.8850

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.707 N2 C1 H4 122.839
N2 C1 H5 116.567 N2 O3 H6 101.942
H4 C1 H5 120.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability