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	hartrees
Energy at 0K	-132.904513
Energy at 298.15K	-132.908849
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3875	3711	37.46
2	A'	3640	3487	5.71
3	A'	3592	3441	462.70
4	A'	3502	3355	4.87
5	A'	1768	1694	54.67
6	A'	1719	1647	44.47
7	A'	1165	1116	151.30
8	A'	464	444	112.24
9	A'	213	204	13.50
10	A'	171	164	49.64
11	A"	3642	3489	4.50
12	A"	1726	1654	22.92
13	A"	704	675	192.19
14	A"	151	145	38.47
15	A"	12	11	75.91

Atom	x (Å)	y (Å)	z (Å)
H1	-0.016	0.582	0.000
O2	0.037	1.558	0.000
N3	0.037	-1.375	0.000
H4	-0.884	1.837	0.000
H5	1.034	-1.568	0.000
H6	-0.347	-1.842	0.815
H7	-0.347	-1.842	-0.815

	H1	O2	N3	H4	H5	H6	H7
H1		0.9774	1.9574	1.5264	2.3923	2.5784	2.5784
O2	0.9774		2.9327	0.9626	3.2808	3.5171	3.5171
N3	1.9574	2.9327		3.3416	1.0149	1.0147	1.0147
H4	1.5264	0.9626	3.3416		3.9081	3.8064	3.8064
H5	2.3923	3.2808	1.0149	3.9081		1.6264	1.6264
H6	2.5784	3.5171	1.0147	3.8064	1.6264		1.6291
H7	2.5784	3.5171	1.0147	3.8064	1.6264	1.6291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.772	H1	N3	H5	102.527
H1	N3	H6	116.740	H1	N3	H7	116.740
O2	H1	N3	175.344	H5	N3	H6	106.520
H5	N3	H7	106.520	H6	N3	H7	106.794

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.446
2	O	-0.865
3	N	-0.948
4	H	0.374
5	H	0.335
6	H	0.329
7	H	0.329

	x	y	z	Total
	-1.267	-3.957	0.000	4.154
CHELPG
AIM
ESP

	x	y	z
x	2.184	-0.118	0.000
y	-0.118	2.568	0.000
z	0.000	0.000	1.749

<r²>	56.619
(<r²>)^1/2	7.525

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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