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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	-131.066185
Energy at 298.15K
HF Energy	-131.066185
Nuclear repulsion energy	35.191969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3329	1.31
2	A₁	1686	1605	12.66
3	A₁	1444	1375	6.58
4	B₁	203i	194i	229.64
5	B₂	3645	3469	11.42
6	B₂	1277	1216	3.74

Atom	y (Å)	z (Å)
N1	0.000	-0.539
O2	0.000	0.733
H3	0.878	-1.045
H4	-0.878	-1.045

	N1	O2	H3	H4
N1		1.2713	1.0135	1.0135
O2	1.2713		1.9825	1.9825
H3	1.0135	1.9825		1.7562
H4	1.0135	1.9825	1.7562

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: mPW1PW91/6-31+G**

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	-131.066215
Energy at 298.15K	-131.068454
HF Energy	-131.066215
Nuclear repulsion energy	35.182765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3317	0.75
2	A'	1687	1606	12.98
3	A'	1440	1371	6.59
4	A'	282	269	222.46
5	A"	3630	3455	9.44
6	A"	1285	1223	3.42

Atom	x (Å)	y (Å)	z (Å)
N1	-0.014	0.540	0.000
O2	-0.014	-0.732	0.000
H3	0.108	1.038	0.875
H4	0.108	1.038	-0.875

	N1	O2	H3	H4
N1		1.2720	1.0144	1.0144
O2	1.2720		1.9784	1.9784
H3	1.0144	1.9784		1.7504
H4	1.0144	1.9784	1.7504

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	119.957		O2	N1	H4	119.957
H3	N1	H4	120.086

Number	Element	Mulliken
1	N	-0.457
2	O	-0.170
3	H	0.313
4	H	0.313

	x	y	z	Total
	0.000	0.000	-3.250	3.250
CHELPG
AIM
ESP

<r²>	17.135
(<r²>)^1/2	4.140

All results from a given calculation for H2NO (nitroxide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)