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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-168.226849
Energy at 298.15K-168.230646
HF Energy-167.892285
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=FULL/3-21G*
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' 3500 3318 20.78      
2 A' 3283 3112 6.82      
3 A' 3169 3005 1.38      
4 A' 1605 1521 4.44      
5 A' 1483 1406 4.20      
6 A' 1309 1241 72.82      
7 A' 1195 1133 7.93      
8 A' 849 805 47.47      
9 A' 496 470 10.58      
10 A" 1010 957 51.13      
11 A" 800 758 0.74      
12 A" 353 335 166.51      

Unscaled Zero Point Vibrational Energy (zpe) 9525.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 9030.1 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=FULL/3-21G*
ABC
2.02816 0.37390 0.31570

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.162 0.011 0.000
N2 0.000 0.590 0.000
O3 -1.052 -0.483 0.000
H4 1.287 -1.067 0.000
H5 2.032 0.654 0.000
H6 -1.873 0.079 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29792.26781.08551.08263.0352
N21.29791.50252.09842.03331.9413
O32.26781.50252.41073.28710.9948
H41.08552.09842.41071.87613.3613
H51.08262.03333.28711.87613.9473
H63.03521.94130.99483.36133.9473

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 107.935 N2 C1 H4 123.129
N2 C1 H5 117.040 N2 O3 H6 100.051
H4 C1 H5 119.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability