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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-169.358223
Energy at 298.15K-169.362103
HF Energy-168.836240
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 MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3738 3595        
2 A' 3274 3149        
3 A' 3148 3027        
4 A' 1683 1618        
5 A' 1473 1416        
6 A' 1363 1310        
7 A' 1195 1149        
8 A' 910 875        
9 A' 528 508        
10 A" 943 907        
11 A" 793 763        
12 A" 415 399        

Unscaled Zero Point Vibrational Energy (zpe) 9731.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9357.8 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 MP4=FULL/6-31G*
ABC
2.20137 0.39198 0.33273

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.145 -0.036 0.000
N2 0.000 0.553 0.000
O3 -1.038 -0.412 0.000
H4 1.251 -1.122 0.000
H5 2.020 0.608 0.000
H6 -1.834 0.150 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28712.21471.09181.08672.9846
N21.28711.41722.09112.02091.8782
O32.21471.41722.39713.22370.9742
H41.09182.09112.39711.89313.3375
H51.08672.02093.22371.89313.8817
H62.98461.87820.97423.33753.8817

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.866 N2 C1 H4 122.840
N2 C1 H5 116.467 N2 O3 H6 101.910
H4 C1 H5 120.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability