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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	-130.741075
Energy at 298.15K
HF Energy	-130.404242
Nuclear repulsion energy	35.268804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3480	3307	8.30
2	A₁	1682	1599	12.92
3	A₁	1521	1445	19.34
4	B₁	224i	213i	167.95
5	B₂	3631	3451	6.67
6	B₂	1275	1211	0.60

Atom	y (Å)	z (Å)
N1	0.000	-0.533
O2	0.000	0.730
H3	0.878	-1.054
H4	-0.878	-1.054

	N1	O2	H3	H4
N1		1.2636	1.0207	1.0207
O2	1.2636		1.9886	1.9886
H3	1.0207	1.9886		1.7558
H4	1.0207	1.9886	1.7558

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: MP2=FULL/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	-130.741117
Energy at 298.15K	-130.743398
HF Energy	-130.404614
Nuclear repulsion energy	35.265036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3294	7.20
2	A'	1680	1597	14.66
3	A'	1518	1443	15.56
4	A'	313	298	170.30
5	A"	3617	3437	5.04
6	A"	1283	1220	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	-0.015	0.535	0.000
O2	-0.015	-0.729	0.000
H3	0.112	1.046	0.875
H4	0.112	1.046	-0.875

	N1	O2	H3	H4
N1		1.2641	1.0217	1.0217
O2	1.2641		1.9839	1.9839
H3	1.0217	1.9839		1.7501
H4	1.0217	1.9839	1.7501

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.673		O2	N1	H4	120.673
H3	N1	H4	118.654

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.065		O2	N1	H4	120.065
H3	N1	H4	117.849

All results from a given calculation for H2NO (nitroxide)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)