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	hartrees
Energy at 0K	-133.064766
Energy at 298.15K	-133.069135
Counterpoise corrected energy	-133.064683
CP Energy at 298.15K	-133.069047
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.821146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3741	60.66
2	A'	3586	3469	11.43
3	A'	3535	3420	626.27
4	A'	3470	3357	1.59
5	A'	1672	1618	2.27
6	A'	1650	1596	59.49
7	A'	1083	1048	146.43
8	A'	461	446	79.81
9	A'	201	195	34.00
10	A'	176	170	18.50
11	A"	3589	3472	10.36
12	A"	1664	1610	18.03
13	A"	710	687	88.03
14	A"	189	182	36.39
15	A"	11	11	70.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.064	0.583	0.000
O2	0.039	1.554	0.000
N3	0.039	-1.383	0.000
H4	-0.853	1.910	0.000
H5	1.036	-1.566	0.000
H6	-0.351	-1.838	0.817
H7	-0.351	-1.838	-0.817

	H1	O2	N3	H4	H5	H6	H7
H1		0.9766	1.9690	1.5439	2.4139	2.5711	2.5711
O2	0.9766		2.9375	0.9605	3.2754	3.5107	3.5107
N3	1.9690	2.9375		3.4117	1.0136	1.0132	1.0132
H4	1.5439	0.9605	3.4117		3.9558	3.8682	3.8682
H5	2.4139	3.2754	1.0136	3.9558		1.6328	1.6328
H6	2.5711	3.5107	1.0132	3.8682	1.6328		1.6345
H7	2.5711	3.5107	1.0132	3.8682	1.6328	1.6345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.686	H1	N3	H5	103.363
H1	N3	H6	115.330	H1	N3	H7	115.330
O2	H1	N3	170.972	H5	N3	H6	107.337
H5	N3	H7	107.337	H6	N3	H7	107.526

All results from a given calculation for H₂ONH₃ (Water Ammonia Dimer)

using model chemistry: B3LYPultrafine/aug-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	H	0.232
2	O	-0.415
3	N	-0.309
4	H	0.137
5	H	0.110
6	H	0.123
7	H	0.123

	x	y	z	Total
	-1.204	-3.317	0.000	3.529
CHELPG
AIM
ESP

	x	y	z
x	3.341	-0.154	0.000
y	-0.154	4.357	0.000
z	0.000	0.000	3.302

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2ONH3 (Water Ammonia Dimer)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂ONH₃ (Water Ammonia Dimer)