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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	-131.063052
Energy at 298.15K
HF Energy	-131.063052
Nuclear repulsion energy	35.343927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3479	3322	0.46
2	A₁	1687	1611	12.70
3	A₁	1458	1392	7.30
4	B₁	304i	290i	174.79
5	B₂	3611	3448	2.00
6	B₂	1281	1223	1.20

Atom	y (Å)	z (Å)
N1	0.000	-0.534
O2	0.000	0.729
H3	0.873	-1.047
H4	-0.873	-1.047

	N1	O2	H3	H4
N1		1.2637	1.0129	1.0129
O2	1.2637		1.9797	1.9797
H3	1.0129	1.9797		1.7469
H4	1.0129	1.9797	1.7469

All results from a given calculation for H₂NO (nitroxide)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-131.063205
Energy at 298.15K	-131.065589
HF Energy	-131.063205
Nuclear repulsion energy	35.310821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3453	3296	0.16
2	A'	1686	1610	12.86
3	A'	1445	1380	6.94
4	A'	414	395	171.10
5	A"	3581	3419	0.68
6	A"	1297	1238	0.94

Atom	x (Å)	y (Å)	z (Å)
N1	-0.021	0.537	0.000
O2	-0.021	-0.728	0.000
H3	0.158	1.032	0.868
H4	0.158	1.032	-0.868

	N1	O2	H3	H4
N1		1.2658	1.0149	1.0149
O2	1.2658		1.9711	1.9711
H3	1.0149	1.9711		1.7354
H4	1.0149	1.9711	1.7354

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	H3	120.421		O2	N1	H4	120.421
H3	N1	H4	119.158

Number	Element	Mulliken
1	N	-0.219
2	O	-0.345
3	H	0.282
4	H	0.282

	x	y	z	Total
	0.000	0.000	-2.949	2.949
CHELPG
AIM
ESP

<r²>	16.712
(<r²>)^1/2	4.088

All results from a given calculation for H2NO (nitroxide)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for H₂NO (nitroxide)