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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-169.583404
Energy at 298.15K-169.587330
HF Energy-168.924201
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/aug-cc-pVQZ
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' 3843 3649 102.82      
2 A' 3298 3132 1.08      
3 A' 3153 2994 3.23      
4 A' 1675 1591 5.47      
5 A' 1453 1380 11.50      
6 A' 1343 1275 75.19      
7 A' 1181 1122 8.99      
8 A' 934 887 108.89      
9 A' 535 508 6.50      
10 A" 975 926 33.61      
11 A" 807 766 6.18      
12 A" 424 403 125.94      

Unscaled Zero Point Vibrational Energy (zpe) 9809.8 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 9316.3 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 MP2/aug-cc-pVQZ
ABC
2.27900 0.39927 0.33975

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 -0.036 0.000
N2 0.000 0.541 0.000
O3 -1.029 -0.403 0.000
H4 1.234 -1.115 0.000
H5 1.996 0.613 0.000
H6 -1.816 0.149 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27432.19581.08381.07762.9580
N21.27431.39632.06591.99761.8579
O32.19581.39632.37293.19120.9616
H41.08382.06592.37291.88893.3024
H51.07761.99763.19121.88893.8406
H62.95801.85790.96163.30243.8406

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.534 N2 C1 H4 122.139
N2 C1 H5 116.034 N2 O3 H6 102.421
H4 C1 H5 121.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability