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	hartrees
Energy at 0K	-131.565865
Energy at 298.15K	-131.570094
HF Energy	-131.565865
Nuclear repulsion energy	39.802530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3033	3014	231.40
2	A₁	1485	1476	0.29
3	A₁	1010	1003	146.67
4	E	3007	2988	26.57
4	E	3007	2988	26.58
5	E	1555	1545	4.89
5	E	1555	1545	4.89
6	E	1138	1131	27.27
6	E	1138	1131	27.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.529
O2	0.000	0.000	0.820
H3	0.000	0.963	-0.950
H4	0.834	-0.481	-0.950
H5	-0.834	-0.481	-0.950

	N1	O2	H3	H4	H5
N1		1.3489	1.0506	1.0506	1.0506
O2	1.3489		2.0147	2.0147	2.0147
H3	1.0506	2.0147		1.6672	1.6672
H4	1.0506	2.0147	1.6672		1.6672
H5	1.0506	2.0147	1.6672	1.6672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	N1	H3	113.620	O2	N1	H4	113.620
O2	N1	H5	113.620	H3	N1	H4	105.022
H3	N1	H5	105.022	H4	N1	H5	105.022

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.431
2	O	-0.749
3	H	0.106
4	H	0.106
5	H	0.106

	x	y	z	Total
	0.000	0.000	-4.986	4.986
CHELPG
AIM
ESP

<r²>	20.712
(<r²>)^1/2	4.551

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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