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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	-130.798127
Energy at 298.15K
HF Energy	-130.424211
Nuclear repulsion energy	35.061458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3490	3359
2	A₁	1736	1671
3	A₁	1400	1348
4	B₁	377i	363i
5	B₂	3624	3488
6	B₂	1297	1248

Atom	y (Å)	z (Å)
N1	0.000	-0.542
O2	0.000	0.736
H3	0.877	-1.049
H4	-0.877	-1.049

	N1	O2	H3	H4
N1		1.2779	1.0131	1.0131
O2	1.2779		1.9888	1.9888
H3	1.0131	1.9888		1.7541
H4	1.0131	1.9888	1.7541

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: CCSD(T)/6-311G*

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	-130.798468
Energy at 298.15K	-130.800928
HF Energy	-130.425172
Nuclear repulsion energy	35.008663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3454	3325
2	A'	1734	1669
3	A'	1380	1329
4	A'	506	487
5	A"	3582	3448
6	A"	1319	1269

Atom	x (Å)	y (Å)	z (Å)
N1	-0.025	0.547	0.000
O2	-0.025	-0.735	0.000
H3	0.190	1.027	0.869
H4	0.190	1.027	-0.869

	N1	O2	H3	H4
N1		1.2814	1.0157	1.0157
O2	1.2814		1.9760	1.9760
H3	1.0157	1.9760		1.7374
H4	1.0157	1.9760	1.7374

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.036		O2	N1	H4	120.036
H3	N1	H4	119.929

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.214		O2	N1	H4	118.214
H3	N1	H4	117.573

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)