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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/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/cc-pVQZ
 hartrees
Energy at 0K-169.576753
Energy at 298.15K-169.580681
HF Energy-168.923363
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/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' 3853 3655 104.05      
2 A' 3301 3131 1.29      
3 A' 3157 2994 3.28      
4 A' 1679 1593 5.01      
5 A' 1457 1382 12.84      
6 A' 1347 1278 76.02      
7 A' 1185 1124 9.50      
8 A' 939 891 106.09      
9 A' 535 508 6.59      
10 A" 976 926 34.01      
11 A" 808 766 6.23      
12 A" 423 401 125.83      

Unscaled Zero Point Vibrational Energy (zpe) 9830.9 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 9323.6 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/cc-pVQZ
ABC
2.28028 0.39998 0.34029

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.135 -0.037 0.000
N2 0.000 0.541 0.000
O3 -1.028 -0.402 0.000
H4 1.233 -1.116 0.000
H5 1.996 0.611 0.000
H6 -1.813 0.153 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27372.19401.08341.07722.9540
N21.27371.39512.06501.99741.8540
O32.19401.39512.37113.18940.9606
H41.08342.06502.37111.88753.2991
H51.07721.99743.18941.88753.8365
H62.95401.85400.96063.29913.8365

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.507 N2 C1 H4 122.147
N2 C1 H5 116.094 N2 O3 H6 102.239
H4 C1 H5 121.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability