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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-169.323131
Energy at 298.15K-169.327057
HF Energy-168.838433
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 MP3/6-31G*
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' 3826 3591 70.50      
2 A' 3317 3113 5.56      
3 A' 3196 3000 2.20      
4 A' 1768 1659 0.83      
5 A' 1503 1411 21.14      
6 A' 1404 1318 83.55      
7 A' 1229 1153 10.16      
8 A' 971 911 87.38      
9 A' 545 511 7.72      
10 A" 987 926 38.22      
11 A" 813 763 3.53      
12 A" 412 387 154.51      

Unscaled Zero Point Vibrational Energy (zpe) 9984.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9371.3 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 MP3/6-31G*
ABC
2.25464 0.39720 0.33770

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.034 0.000
N2 0.000 0.546 0.000
O3 -1.031 -0.406 0.000
H4 1.244 -1.117 0.000
H5 2.011 0.605 0.000
H6 -1.828 0.144 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27602.19891.08831.08362.9702
N21.27601.40292.07652.01221.8719
O32.19891.40292.38293.20570.9690
H41.08832.07652.38291.88583.3208
H51.08362.01223.20571.88583.8672
H62.97021.87190.96903.32083.8672

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.244 N2 C1 H4 122.682
N2 C1 H5 116.794 N2 O3 H6 102.686
H4 C1 H5 120.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability