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	hartrees
Energy at 0K	-131.467630
Energy at 298.15K	-131.460894
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3522	26.93
2	A'	3774	3418	7.49
3	A'	3634	3291	99.03
4	A'	3618	3277	303.85
5	A'	1867	1691	93.17
6	A'	1862	1686	33.23
7	A'	1058	958	363.10
8	A'	532	482	129.81
9	A'	227	206	38.80
10	A'	216	196	19.66
11	A"	3775	3419	9.15
12	A"	1857	1682	27.33
13	A"	845	766	289.06
14	A"	211	192	24.11
15	A"	28	25	112.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.032	0.556	0.000
O2	-0.040	1.534	0.000
N3	-0.040	-1.378	0.000
H4	0.878	1.836	0.000
H5	0.865	-1.816	0.000
H6	-0.559	-1.603	0.830
H7	-0.559	-1.603	-0.830

	H1	O2	N3	H4	H5	H6	H7
H1		0.9787	1.9336	1.5713	2.5354	2.3724	2.3724
O2	0.9787		2.9122	0.9662	3.4699	3.2869	3.2869
N3	1.9336	2.9122		3.3427	1.0051	1.0052	1.0052
H4	1.5713	0.9662	3.3427		3.6520	3.8193	3.8193
H5	2.5354	3.4699	1.0051	3.6520		1.6625	1.6625
H6	2.3724	3.2869	1.0052	3.8193	1.6625		1.6607
H7	2.3724	3.2869	1.0052	3.8193	1.6625	1.6607

Number	Element	Mulliken
1	H	0.407
2	O	-0.804
3	N	-0.883
4	H	0.335
5	H	0.310
6	H	0.317
7	H	0.317

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

using model chemistry: HF_cp/3-21G

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.529	-4.188	0.000	4.458
CHELPG
AIM
ESP

<r²>	55.234
(<r²>)^1/2	7.432

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

using model chemistry: HF_cp/3-21G

States and conformations

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