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	hartrees
Energy at 0K	-131.584550
Energy at 298.15K	-131.588798
HF Energy	-131.584550
Nuclear repulsion energy	40.288444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3088	120.07
2	A₁	1565	1504	2.10
3	A₁	1030	990	88.04
4	E	3212	3087	7.44
4	E	3212	3087	7.44
5	E	1653	1589	8.97
5	E	1653	1589	8.97
6	E	1186	1140	21.64
6	E	1186	1140	21.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.524
O2	0.000	0.000	0.811
H3	0.000	0.947	-0.939
H4	0.820	-0.474	-0.939
H5	-0.820	-0.474	-0.939

	N1	O2	H3	H4	H5
N1		1.3355	1.0338	1.0338	1.0338
O2	1.3355		1.9899	1.9899	1.9899
H3	1.0338	1.9899		1.6404	1.6404
H4	1.0338	1.9899	1.6404		1.6404
H5	1.0338	1.9899	1.6404	1.6404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	N1	H3	113.636	O2	N1	H4	113.636
O2	N1	H5	113.636	H3	N1	H4	105.004
H3	N1	H5	105.004	H4	N1	H5	105.004

All results from a given calculation for NH₃O (Ammonia Oxide)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	0.225
2	O	-0.596
3	H	0.124
4	H	0.124
5	H	0.124

	x	y	z	Total
	0.000	0.000	-5.100	5.100
CHELPG
AIM
ESP

<r²>	19.888
(<r²>)^1/2	4.460

All results from a given calculation for NH3O (Ammonia Oxide)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for NH₃O (Ammonia Oxide)