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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	-130.738462
Energy at 298.15K
HF Energy	-130.396980
Nuclear repulsion energy	35.356409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3461	3461
2	A₁	1691	1691
3	A₁	1565	1565
4	B₁	69i	69i
5	B₂	3612	3612
6	B₂	1277	1277

Atom	y (Å)	z (Å)
N1	0.000	-0.530
O2	0.000	0.728
H3	0.878	-1.055
H4	-0.878	-1.055

	N1	O2	H3	H4
N1		1.2584	1.0225	1.0225
O2	1.2584		1.9872	1.9872
H3	1.0225	1.9872		1.7555
H4	1.0225	1.9872	1.7555

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: ROMP2/cc-pVDZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-130.738463
Energy at 298.15K
HF Energy	-130.397069
Nuclear repulsion energy	35.361721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.861		O2	N1	H4	120.861
H3	N1	H4	118.279

Number	Element	Mulliken
1	N	-0.004
2	O	-0.268
3	H	0.136
4	H	0.136

<r²>	16.767
(<r²>)^1/2	4.095

Number	Element	Mulliken
1	N	-0.003
2	O	-0.267
3	H	0.135
4	H	0.135

All results from a given calculation for H2NO (nitroxide)

using model chemistry: ROMP2/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)