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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²B₁
1	2	no	CS	²A^'

	hartrees
Energy at 0K	-130.946551
Energy at 298.15K
HF Energy	-130.458331
Nuclear repulsion energy	35.189815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3486	3380
2	A₁	1668	1617
3	A₁	1397	1355
4	B₁	279i	271i
5	B₂	3628	3518
6	B₂	1267	1228

Atom	y (Å)	z (Å)
N1	0.000	-0.540
O2	0.000	0.733
H3	0.876	-1.042
H4	-0.876	-1.042

	N1	O2	H3	H4
N1		1.2732	1.0098	1.0098
O2	1.2732		1.9798	1.9798
H3	1.0098	1.9798		1.7521
H4	1.0098	1.9798	1.7521

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CCSD(T)/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-130.946314
Energy at 298.15K
HF Energy	-130.457706
Nuclear repulsion energy	35.241793

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.823		O2	N1	H4	119.823
H3	N1	H4	120.353

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CCSD(T)/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)