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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	-130.807109
Energy at 298.15K
HF Energy	-130.418614
Nuclear repulsion energy	34.816419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3446	3370
2	A₁	1659	1622
3	A₁	1368	1338
4	B₁	318i	311i
5	B₂	3598	3518
6	B₂	1249	1221

Atom	y (Å)	z (Å)
N1	0.000	-0.546
O2	0.000	0.741
H3	0.886	-1.052
H4	-0.886	-1.052

	N1	O2	H3	H4
N1		1.2872	1.0202	1.0202
O2	1.2872		1.9999	1.9999
H3	1.0202	1.9999		1.7718
H4	1.0202	1.9999	1.7718

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: QCISD(T)/aug-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	-130.807316
Energy at 298.15K	-130.809713
HF Energy	-130.419189
Nuclear repulsion energy	34.766259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3417	3341
2	A'	1650	1613
3	A'	1351	1321
4	A'	432	423
5	A"	3564	3485
6	A"	1265	1237

Atom	x (Å)	y (Å)	z (Å)
N1	-0.023	0.550	0.000
O2	-0.023	-0.740	0.000
H3	0.174	1.034	0.879
H4	0.174	1.034	-0.879

	N1	O2	H3	H4
N1		1.2905	1.0223	1.0223
O2	1.2905		1.9895	1.9895
H3	1.0223	1.9895		1.7578
H4	1.0223	1.9895	1.7578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.725		O2	N1	H4	119.725
H3	N1	H4	120.550

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	118.215		O2	N1	H4	118.215
H3	N1	H4	118.575

All results from a given calculation for H2NO (nitroxide)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)