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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-169.123000
Energy at 298.15K-169.126765
HF Energy-168.790532
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 MP2/SDD
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' 3641 3515 43.42      
2 A' 3282 3168 6.61      
3 A' 3136 3027 6.24      
4 A' 1580 1525 7.60      
5 A' 1440 1390 4.93      
6 A' 1276 1231 84.92      
7 A' 1151 1111 6.35      
8 A' 781 753 69.35      
9 A' 481 464 11.32      
10 A" 965 931 67.33      
11 A" 773 746 3.26      
12 A" 386 372 208.66      

Unscaled Zero Point Vibrational Energy (zpe) 9444.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9117.1 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 MP2/SDD
ABC
2.03936 0.36596 0.31028

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.180 -0.001 0.000
N2 0.000 0.586 0.000
O3 -1.066 -0.467 0.000
H4 1.308 -1.088 0.000
H5 2.042 0.668 0.000
H6 -1.899 0.063 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.31752.29351.09511.09103.0790
N21.31751.49852.12462.04351.9696
O32.29351.49852.45373.30850.9871
H41.09512.12462.45371.90333.4070
H51.09102.04353.30851.90333.9868
H63.07901.96960.98713.40703.9868

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 108.896 N2 C1 H4 123.174
N2 C1 H5 115.768 N2 O3 H6 102.873
H4 C1 H5 121.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability