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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-169.310287
Energy at 298.15K-169.314192
HF Energy-168.837033
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 MP2/6-31G*
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' 3765 3551 82.12      
2 A' 3327 3137 4.02      
3 A' 3195 3013 2.19      
4 A' 1697 1600 2.05      
5 A' 1488 1403 12.92      
6 A' 1371 1293 87.42      
7 A' 1207 1138 8.27      
8 A' 935 881 91.64      
9 A' 533 502 7.68      
10 A" 968 912 38.98      
11 A" 810 763 5.35      
12 A" 418 394 151.12      

Unscaled Zero Point Vibrational Energy (zpe) 9856.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9294.4 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 MP2/6-31G*
ABC
2.21864 0.39435 0.33483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.142 -0.038 0.000
N2 0.000 0.550 0.000
O3 -1.035 -0.408 0.000
H4 1.247 -1.121 0.000
H5 2.013 0.606 0.000
H6 -1.830 0.154 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28432.20831.08831.08312.9777
N21.28431.41082.08482.01411.8721
O32.20831.41082.39043.21260.9734
H41.08832.08482.39041.88893.3300
H51.08312.01413.21261.88893.8694
H62.97771.87210.97343.33003.8694

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.958 N2 C1 H4 122.766
N2 C1 H5 116.334 N2 O3 H6 101.905
H4 C1 H5 120.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability