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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	-130.765498
Energy at 298.15K
HF Energy	-130.403545
Nuclear repulsion energy	34.948437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3450	3377
2	A₁	1654	1619
3	A₁	1397	1368
4	B₁	430i	420i
5	B₂	3588	3512
6	B₂	1255	1229

Atom	y (Å)	z (Å)
N1	0.000	-0.541
O2	0.000	0.738
H3	0.881	-1.059
H4	-0.881	-1.059

	N1	O2	H3	H4
N1		1.2787	1.0226	1.0226
O2	1.2787		2.0017	2.0017
H3	1.0226	2.0017		1.7628
H4	1.0226	2.0017	1.7628

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CCSD(T)/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	-130.766115
Energy at 298.15K	-130.768614
HF Energy	-130.404669
Nuclear repulsion energy	34.872068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3401	3329
2	A'	1654	1619
3	A'	1369	1340
4	A'	563	551
5	A"	3532	3458
6	A"	1286	1259

Atom	x (Å)	y (Å)	z (Å)
N1	-0.030	0.548	0.000
O2	-0.030	-0.736	0.000
H3	0.227	1.028	0.870
H4	0.227	1.028	-0.870

	N1	O2	H3	H4
N1		1.2839	1.0263	1.0263
O2	1.2839		1.9839	1.9839
H3	1.0263	1.9839		1.7393
H4	1.0263	1.9839	1.7393

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.468		O2	N1	H4	120.468
H3	N1	H4	119.065

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	117.923		O2	N1	H4	117.923
H3	N1	H4	115.856

All results from a given calculation for H2NO (nitroxide)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)