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

	hartrees
Energy at 0K	-130.820701
Energy at 298.15K
HF Energy	-130.444808
Nuclear repulsion energy	35.079674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3522	3361	4.55
2	A₁	1711	1633	16.44
3	A₁	1388	1325	1.31
4	B₁	328i	313i	222.88
5	B₂	3665	3498	9.00
6	B₂	1297	1238	2.23

Atom	y (Å)	z (Å)
N1	0.000	-0.543
O2	0.000	0.736
H3	0.877	-1.044
H4	-0.877	-1.044

	N1	O2	H3	H4
N1		1.2784	1.0105	1.0105
O2	1.2784		1.9846	1.9846
H3	1.0105	1.9846		1.7540
H4	1.0105	1.9846	1.7540

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CCSD/TZVP

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	-130.820909
Energy at 298.15K	-130.823321
HF Energy	-130.445304
Nuclear repulsion energy	35.030382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3334	2.00
2	A'	1706	1628	15.96
3	A'	1371	1308	1.29
4	A'	444	424	209.54
5	A"	3632	3466	5.11
6	A"	1312	1252	1.69

Atom	x (Å)	y (Å)	z (Å)
N1	-0.023	0.547	0.000
O2	-0.023	-0.735	0.000
H3	0.171	1.027	0.870
H4	0.171	1.027	-0.870

	N1	O2	H3	H4
N1		1.2816	1.0126	1.0126
O2	1.2816		1.9749	1.9749
H3	1.0126	1.9749		1.7399
H4	1.0126	1.9749	1.7399

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.783		O2	N1	H4	119.783
H3	N1	H4	120.434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.347		O2	N1	H4	118.347
H3	N1	H4	118.440

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)