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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-169.525916
Energy at 298.15K-169.529828
HF Energy-168.917656
Nuclear repulsion energy70.828791
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/Def2TZVPP
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' 3854 3667 100.42      
2 A' 3301 3141 1.69      
3 A' 3159 3006 3.35      
4 A' 1677 1596 4.77      
5 A' 1464 1393 11.54      
6 A' 1349 1284 77.85      
7 A' 1184 1127 8.82      
8 A' 932 887 106.65      
9 A' 533 507 6.45      
10 A" 970 923 35.78      
11 A" 805 766 6.44      
12 A" 416 396 129.26      

Unscaled Zero Point Vibrational Energy (zpe) 9822.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9345.9 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/Def2TZVPP
ABC
2.27166 0.39827 0.33886

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 -0.040 0.000
N2 0.000 0.532 0.000
O3 -1.032 -0.392 0.000
H4 1.248 -1.120 0.000
H5 2.002 0.603 0.000
H6 -1.812 0.169 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27202.19711.08581.07842.9555
N21.27201.38502.06992.00361.8477
O32.19711.38502.39383.19350.9600
H41.08582.06992.39381.88063.3200
H51.07842.00363.19351.88063.8387
H62.95551.84770.96003.32003.8387

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 111.498 N2 C1 H4 122.592
N2 C1 H5 116.721 N2 O3 H6 102.469
H4 C1 H5 120.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability