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	hartrees
Energy at 0K	-132.799256
Energy at 298.15K	-132.792321
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3724	85.78
2	A'	3642	3471	17.29
3	A'	3588	3419	569.69
4	A'	3499	3334	2.03
5	A'	1679	1600	1.72
6	A'	1654	1576	55.54
7	A'	1094	1042	146.77
8	A'	461	439	82.26
9	A'	201	192	26.34
10	A'	169	161	30.09
11	A"	3646	3475	15.88
12	A"	1669	1591	16.66
13	A"	716	682	86.39
14	A"	179	170	42.96
15	A"	13	12	66.37

Atom	x (Å)	y (Å)	z (Å)
H1	-0.077	0.579	0.000
O2	0.038	1.547	0.000
N3	0.038	-1.375	0.000
H4	-0.855	1.899	0.000
H5	1.037	-1.542	0.000
H6	-0.338	-1.845	0.814
H7	-0.338	-1.845	-0.814

	H1	O2	N3	H4	H5	H6	H7
H1		0.9750	1.9575	1.5328	2.3957	2.5705	2.5705
O2	0.9750		2.9224	0.9603	3.2469	3.5089	3.5089
N3	1.9575	2.9224		3.3940	1.0129	1.0124	1.0124
H4	1.5328	0.9603	3.3940		3.9273	3.8665	3.8665
H5	2.3957	3.2469	1.0129	3.9273		1.6265	1.6265
H6	2.5705	3.5089	1.0124	3.8665	1.6265		1.6281
H7	2.5705	3.5089	1.0124	3.8665	1.6265	1.6281

Number	Element	Mulliken
1	H	0.286
2	O	-0.510
3	N	-0.417
4	H	0.185
5	H	0.141
6	H	0.158
7	H	0.158

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

using model chemistry: MP2_cp/aug-cc-pVTZ

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
	-1.273	-3.370	0.000	3.603
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_cp/aug-cc-pVTZ

States and conformations

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