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	hartrees
Energy at 0K	-132.851097
Energy at 298.15K	-132.855558
Nuclear repulsion energy	11.818205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3750	50.45
2	A'	3551	3511	11.40
3	A'	3409	3371	24.61
4	A'	3373	3334	738.06
5	A'	1637	1618	1.96
6	A'	1604	1585	80.87
7	A'	1058	1046	220.49
8	A'	483	477	103.83
9	A'	215	213	54.28
10	A'	179	177	31.26
11	A"	3556	3516	9.83
12	A"	1633	1614	30.62
13	A"	748	739	129.56
14	A"	188	186	59.13
15	A"	38	37	85.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.093	0.548	0.000
O2	0.036	1.531	0.000
N3	0.036	-1.364	0.000
H4	-0.857	1.912	0.000
H5	1.055	-1.473	0.000
H6	-0.326	-1.845	0.827
H7	-0.326	-1.845	-0.827

	H1	O2	N3	H4	H5	H6	H7
H1		0.9923	1.9159	1.5637	2.3236	2.5420	2.5420
O2	0.9923		2.8952	0.9715	3.1719	3.4948	3.4948
N3	1.9159	2.8952		3.3955	1.0239	1.0233	1.0233
H4	1.5637	0.9715	3.3955		3.8873	3.8832	3.8832
H5	2.3236	3.1719	1.0239	3.8873		1.6518	1.6518
H6	2.5420	3.4948	1.0233	3.8832	1.6518		1.6549
H7	2.5420	3.4948	1.0233	3.8832	1.6518	1.6549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.549	H1	N3	H5	99.984
H1	N3	H6	116.416	H1	N3	H7	116.416
O2	H1	N3	168.607	H5	N3	H6	107.581
H5	N3	H7	107.581	H6	N3	H7	107.919

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

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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	x	y	z	Total
	-1.341	-3.596	0.000	3.838
CHELPG
AIM
ESP

	x	y	z
x	1.581	-0.073	0.000
y	-0.073	1.936	0.000
z	0.000	0.000	1.570

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

States and conformations

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