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	hartrees
Energy at 0K	-132.789894
Energy at 298.15K	-132.794289
HF Energy	-132.284311
Counterpoise corrected energy	-132.788853
CP Energy at 298.15K	-132.793133
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.900878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3954	3757	83.83
2	A'	3660	3477	20.05
3	A'	3649	3466	566.48
4	A'	3517	3341	0.96
5	A'	1682	1598	11.23
6	A'	1656	1573	50.04
7	A'	1088	1034	153.03
8	A'	460	437	88.39
9	A'	201	191	34.44
10	A'	174	165	20.83
11	A"	3665	3482	17.18
12	A"	1665	1582	18.34
13	A"	724	687	98.97
14	A"	185	176	44.34
15	A"	29	28	72.14

Atom	x (Å)	y (Å)	z (Å)
H1	-0.062	0.587	0.000
O2	0.038	1.553	0.000
N3	0.038	-1.380	0.000
H4	-0.858	1.891	0.000
H5	1.035	-1.557	0.000
H6	-0.344	-1.844	0.814
H7	-0.344	-1.844	-0.814

	H1	O2	N3	H4	H5	H6	H7
H1		0.9717	1.9690	1.5275	2.4081	2.5790	2.5790
O2	0.9717		2.9329	0.9575	3.2659	3.5144	3.5144
N3	1.9690	2.9329		3.3910	1.0127	1.0120	1.0120
H4	1.5275	0.9575	3.3910		3.9331	3.8571	3.8571
H5	2.4081	3.2659	1.0127	3.9331		1.6270	1.6270
H6	2.5790	3.5144	1.0120	3.8571	1.6270		1.6278
H7	2.5790	3.5144	1.0120	3.8571	1.6270	1.6278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.711	H1	N3	H5	102.990
H1	N3	H6	116.049	H1	N3	H7	116.049
O2	H1	N3	171.142	H5	N3	H6	106.943
H5	N3	H7	106.943	H6	N3	H7	107.079

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

using model chemistry: MP2/6-311+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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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	0.356
2	O	-0.454
3	N	-0.237
4	H	0.128
5	H	0.076
6	H	0.065
7	H	0.065

	x	y	z	Total
	-1.305	-3.400	0.000	3.642
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: MP2/6-311+G(3df,2pd)

States and conformations

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