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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-169.364095
Energy at 298.15K-169.368032
HF Energy-168.858753
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/cc-pVDZ
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' 3916 3712 88.49      
2 A' 3306 3134 4.93      
3 A' 3173 3008 2.81      
4 A' 1749 1658 1.48      
5 A' 1476 1399 24.36      
6 A' 1388 1316 68.64      
7 A' 1207 1144 12.79      
8 A' 978 927 92.70      
9 A' 541 513 5.87      
10 A" 978 927 33.07      
11 A" 810 768 3.56      
12 A" 414 392 132.03      

Unscaled Zero Point Vibrational Energy (zpe) 9968.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9448.8 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/cc-pVDZ
ABC
2.26760 0.39838 0.33885

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.048 0.000
N2 0.000 0.541 0.000
O3 -1.033 -0.390 0.000
H4 1.233 -1.142 0.000
H5 2.023 0.591 0.000
H6 -1.815 0.171 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28052.19641.09821.09262.9601
N21.28051.39022.08652.02331.8522
O32.19641.39022.38763.20910.9626
H41.09822.08652.38761.90513.3191
H51.09262.02333.20911.90513.8606
H62.96011.85220.96263.31913.8606

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.587 N2 C1 H4 122.417
N2 C1 H5 116.764 N2 O3 H6 102.334
H4 C1 H5 120.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability