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	hartrees
Energy at 0K	-132.805829
Energy at 298.15K	-132.798984
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3635	20.32
2	A'	3511	3453	2.38
3	A'	3375	3319	11.68
4	A'	3343	3288	535.42
5	A'	1728	1700	49.53
6	A'	1678	1650	30.15
7	A'	1132	1113	114.62
8	A'	469	461	100.99
9	A'	231	227	8.31
10	A'	169	166	49.80
11	A"	3512	3454	3.02
12	A"	1674	1647	18.73
13	A"	721	709	171.13
14	A"	131	129	41.23
15	A"	39i	38i	61.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.017	0.547	0.000
O2	-0.039	1.540	0.000
N3	-0.039	-1.352	0.000
H4	0.900	1.808	0.000
H5	0.819	-1.915	0.000
H6	-0.578	-1.651	0.820
H7	-0.578	-1.651	-0.820

	H1	O2	N3	H4	H5	H6	H7
H1		0.9955	1.8991	1.5394	2.5886	2.4198	2.4198
O2	0.9955		2.8922	0.9759	3.5601	3.3388	3.3388
N3	1.8991	2.8922		3.2960	1.0262	1.0262	1.0262
H4	1.5394	0.9759	3.2960		3.7234	3.8496	3.8496
H5	2.5886	3.5601	1.0262	3.7234		1.6418	1.6418
H6	2.4198	3.3388	1.0262	3.8496	1.6418		1.6401
H7	2.4198	3.3388	1.0262	3.8496	1.6418	1.6401

Number	Element	Mulliken
1	H	0.417
2	O	-0.829
3	N	-0.904
4	H	0.351
5	H	0.318
6	H	0.324
7	H	0.324

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

using model chemistry: PBEPBEultrafine_cp/6-31G*

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
	1.215	-4.115	0.000	4.290
CHELPG
AIM
ESP

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

using model chemistry: PBEPBEultrafine_cp/6-31G*

States and conformations

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