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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	-129.869289
Energy at 298.15K
HF Energy	-129.665924
Nuclear repulsion energy	33.864566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3531	3285	27.39
2	A₁	1732	1612	39.49
3	A₁	1248	1161	28.76
4	B₁	225i	209i	361.23
5	B₂	3682	3426	6.85
6	B₂	1246	1159	2.98

Atom	y (Å)	z (Å)
N1	0.000	-0.573
O2	0.000	0.769
H3	0.878	-1.072
H4	-0.878	-1.072

	N1	O2	H3	H4
N1		1.3424	1.0097	1.0097
O2	1.3424		2.0397	2.0397
H3	1.0097	2.0397		1.7560
H4	1.0097	2.0397	1.7560

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CID/3-21G*

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	-129.869364
Energy at 298.15K	-129.871588
HF Energy	-129.666222
Nuclear repulsion energy	33.812890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3272	22.02
2	A'	1734	1613	37.56
3	A'	1233	1147	27.66
4	A'	282	263	356.77
5	A"	3665	3410	4.87
6	A"	1257	1169	2.23

Atom	x (Å)	y (Å)	z (Å)
N1	-0.018	0.577	0.000
O2	-0.018	-0.769	0.000
H3	0.137	1.060	0.874
H4	0.137	1.060	-0.874

	N1	O2	H3	H4
N1		1.3459	1.0109	1.0109
O2	1.3459		2.0331	2.0331
H3	1.0109	2.0331		1.7488
H4	1.0109	2.0331	1.7488

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.593		O2	N1	H4	119.593
H3	N1	H4	120.814

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.537		O2	N1	H4	118.537
H3	N1	H4	119.757

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)