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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	-131.012335
Energy at 298.15K
HF Energy	-131.012335
Nuclear repulsion energy	34.968475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3269	3.64
2	A₁	1613	1594	5.89
3	A₁	1358	1342	15.67
4	B₁	240i	237i	163.50
5	B₂	3418	3377	0.00
6	B₂	1222	1207	2.97

Atom	y (Å)	z (Å)
N1	0.000	-0.541
O2	0.000	0.737
H3	0.883	-1.056
H4	-0.883	-1.056

	N1	O2	H3	H4
N1		1.2777	1.0226	1.0226
O2	1.2777		1.9990	1.9990
H3	1.0226	1.9990		1.7662
H4	1.0226	1.9990	1.7662

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: PBEPBE/Def2TZVPP

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	-131.012404
Energy at 298.15K	-131.014696
HF Energy	-131.012404
Nuclear repulsion energy	34.951248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3249	5.54
2	A'	1613	1593	6.03
3	A'	1351	1334	15.96
4	A'	334	330	159.08
5	A"	3397	3356	0.23
6	A"	1232	1217	2.70

Atom	x (Å)	y (Å)	z (Å)
N1	-0.025	0.543	0.000
O2	-0.025	-0.736	0.000
H3	0.190	1.045	0.873
H4	0.190	1.045	-0.873

	N1	O2	H3	H4
N1		1.2791	1.0298	1.0298
O2	1.2791		1.9951	1.9951
H3	1.0298	1.9951		1.7460
H4	1.0298	1.9951	1.7460

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.276		O2	N1	H4	120.276
H3	N1	H4	119.448

Number	Element	Mulliken
1	N	-0.050
2	O	-0.312
3	H	0.181
4	H	0.181

	x	y	z	Total
	0.000	0.000	-3.036	3.036
CHELPG
AIM
ESP

<r²>	17.249
(<r²>)^1/2	4.153

All results from a given calculation for H2NO (nitroxide)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)