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	hartrees
Energy at 0K	-131.710498
Energy at 298.15K	-131.715186
HF Energy	-131.473518
Counterpoise corrected energy	-131.702886
CP Energy at 298.15K	-131.707529
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.760980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3433	32.08
2	A'	3581	3418	2.35
3	A'	3434	3278	0.27
4	A'	3310	3159	386.21
5	A'	1802	1720	51.26
6	A'	1791	1709	40.45
7	A'	1063	1015	249.52
8	A'	535	511	115.74
9	A'	240	229	15.11
10	A'	224	214	41.04
11	A"	3582	3419	3.04
12	A"	1787	1706	19.09
13	A"	854	815	239.86
14	A"	208	198	30.70
15	A"	43	41	90.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.034	0.537	0.000
O2	-0.041	1.540	0.000
N3	-0.041	-1.369	0.000
H4	0.911	1.807	0.000
H5	0.869	-1.832	0.000
H6	-0.568	-1.624	0.837
H7	-0.568	-1.624	-0.837

	H1	O2	N3	H4	H5	H6	H7
H1		1.0029	1.9057	1.5829	2.5353	2.3779	2.3779
O2	1.0029		2.9086	0.9887	3.4927	3.3146	3.3146
N3	1.9057	2.9086		3.3154	1.0209	1.0210	1.0210
H4	1.5829	0.9887	3.3154		3.6396	3.8285	3.8285
H5	2.5353	3.4927	1.0209	3.6396		1.6752	1.6752
H6	2.3779	3.3146	1.0210	3.8285	1.6752		1.6732
H7	2.3779	3.3146	1.0210	3.8285	1.6752	1.6732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.267	H1	N3	H5	116.790
H1	N3	H6	104.584	H1	N3	H7	104.584
O2	H1	N3	179.375	H5	N3	H6	110.256
H5	N3	H7	110.256	H6	N3	H7	110.046

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

using model chemistry: MP2/3-21G

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
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Number	Element	Mulliken
1	H	0.404
2	O	-0.793
3	N	-0.872
4	H	0.324
5	H	0.308
6	H	0.314
7	H	0.314

	x	y	z	Total
	1.498	-4.452	0.000	4.698
CHELPG
AIM
ESP

<r²>	55.403
(<r²>)^1/2	7.443

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

using model chemistry: MP2/3-21G

States and conformations

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