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	hartrees
Energy at 0K	-132.968685
Energy at 298.15K	-132.961771
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3639	28.40
2	A'	3584	3433	3.17
3	A'	3511	3364	472.42
4	A'	3454	3309	5.67
5	A'	1762	1688	48.63
6	A'	1713	1641	41.45
7	A'	1160	1111	137.16
8	A'	468	448	107.28
9	A'	220	211	11.74
10	A'	170	163	50.04
11	A"	3585	3434	2.29
12	A"	1721	1648	20.58
13	A"	710	680	182.27
14	A"	146	140	35.85
15	A"	24	23	73.76

Atom	x (Å)	y (Å)	z (Å)
H1	-0.018	0.571	0.000
O2	0.038	1.553	0.000
N3	0.038	-1.369	0.000
H4	-0.888	1.834	0.000
H5	1.038	-1.564	0.000
H6	-0.349	-1.838	0.818
H7	-0.349	-1.838	-0.818

	H1	O2	N3	H4	H5	H6	H7
H1		0.9833	1.9413	1.5334	2.3822	2.5656	2.5656
O2	0.9833		2.9222	0.9679	3.2733	3.5095	3.5095
N3	1.9413	2.9222		3.3344	1.0189	1.0187	1.0187
H4	1.5334	0.9679	3.3344		3.9059	3.8005	3.8005
H5	2.3822	3.2733	1.0189	3.9059		1.6329	1.6329
H6	2.5656	3.5095	1.0187	3.8005	1.6329		1.6356
H7	2.5656	3.5095	1.0187	3.8005	1.6329	1.6356

Number	Element	Mulliken
1	H	0.432
2	O	-0.845
3	N	-0.907
4	H	0.361
5	H	0.324
6	H	0.318
7	H	0.318

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

using model chemistry: B3LYPultrafine_cp/6-31G*

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
	-1.243	-3.994	0.000	4.183
CHELPG
AIM
ESP

<r²>	56.409
(<r²>)^1/2	7.511

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

using model chemistry: B3LYPultrafine_cp/6-31G*

States and conformations

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