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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	-130.737071
Energy at 298.15K
HF Energy	-130.386875
Nuclear repulsion energy	34.934158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3468	3335
2	A₁	1697	1632
3	A₁	1457	1401
4	B₁	369i	355i
5	B₂	3611	3472
6	B₂	1275	1226

Atom	y (Å)	z (Å)
N1	0.000	-0.543
O2	0.000	0.739
H3	0.881	-1.055
H4	-0.881	-1.055

	N1	O2	H3	H4
N1		1.2817	1.0185	1.0185
O2	1.2817		1.9980	1.9980
H3	1.0185	1.9980		1.7610
H4	1.0185	1.9980	1.7610

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP4=FULL/6-31G*

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	-130.737376
Energy at 298.15K	-130.739823
HF Energy	-130.387959
Nuclear repulsion energy	34.901879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3435	3303
2	A'	1697	1632
3	A'	1441	1386
4	A'	492	473
5	A"	3574	3437
6	A"	1296	1247

Atom	x (Å)	y (Å)	z (Å)
N1	-0.025	0.547	0.000
O2	-0.025	-0.737	0.000
H3	0.185	1.033	0.873
H4	0.185	1.033	-0.873

	N1	O2	H3	H4
N1		1.2842	1.0209	1.0209
O2	1.2842		1.9850	1.9850
H3	1.0209	1.9850		1.7456
H4	1.0209	1.9850	1.7456

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.169		O2	N1	H4	120.169
H3	N1	H4	119.661

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.448		O2	N1	H4	118.448
H3	N1	H4	117.506

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)