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	hartrees
Energy at 0K	-132.822171
Energy at 298.15K	-132.815348
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3931	3931
2	A'	3682	3682
3	A'	3612	3612
4	A'	3483	3483
5	A'	1693	1693
6	A'	1667	1667
7	A'	1107	1107
8	A'	444	444
9	A'	197	197
10	A'	172	172
11	A"	3609	3609
12	A"	1667	1667
13	A"	709	709
14	A"	185	185
15	A"	29	29

Atom	x (Å)	y (Å)	z (Å)
H1	0.051	0.597	0.000
O2	-0.038	1.563	0.000
N3	-0.038	-1.387	0.000
H4	0.862	1.889	0.000
H5	0.810	-1.943	0.000
H6	-0.574	-1.671	0.814
H7	-0.574	-1.671	-0.814

	H1	O2	N3	H4	H5	H6	H7
H1		0.9701	1.9861	1.5257	2.6517	2.4898	2.4898
O2	0.9701		2.9500	0.9579	3.6078	3.3780	3.3780
N3	1.9861	2.9500		3.3978	1.0145	1.0149	1.0149
H4	1.5257	0.9579	3.3978		3.8333	3.9247	3.9247
H5	2.6517	3.6078	1.0145	3.8333		1.6280	1.6280
H6	2.4898	3.3780	1.0149	3.9247	1.6280		1.6278
H7	2.4898	3.3780	1.0149	3.9247	1.6280	1.6278

Number	Element	Mulliken
1	H	0.352
2	O	-0.451
3	N	-0.240
4	H	0.128
5	H	0.064
6	H	0.073
7	H	0.073

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

using model chemistry: CCSD(T)_cp/6-311+G(3df,2pd)

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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HF vs MP2 Bad vib. Calc. vs exp. 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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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.309	-3.426	0.000	3.667
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCSD(T)_cp/6-311+G(3df,2pd)

States and conformations

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