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	hartrees
Energy at 0K	-56.570798
Energy at 298.15K	-56.568510
Nuclear repulsion energy	11.880348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2469	2396	1.03
2	A₁	778	755	77.39
3	E	2637	2559	3.44
3	E	2637	2559	3.44
4	E	1191	1155	8.94
4	E	1191	1155	8.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.115
H2	0.000	0.944	-0.268
H3	0.817	-0.472	-0.268
H4	-0.817	-0.472	-0.268
X5	0.000	0.000	1.115

	N1	H2	H3	H4	X5
N1		1.0187	1.0187	1.0187	1.0000
H2	1.0187		1.6347	1.6347	1.6746
H3	1.0187	1.6347		1.6347	1.6746
H4	1.0187	1.6347	1.6347		1.6746
X5	1.0000	1.6746	1.6746	1.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	N1	H3	106.720	H2	N1	H4	106.720
H2	N1	X5	112.100	H3	N1	H4	106.720
H3	N1	X5	112.100	H4	N1	X5	112.100

All results from a given calculation for ND₃ (Ammonia-d3)

using model chemistry: B3LYP/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	2.037	0.000	0.000
y	0.000	2.037	-0.000
z	0.000	-0.000	2.277

<r²>	7.653
(<r²>)^1/2	2.766

All results from a given calculation for ND3 (Ammonia-d3)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for ND₃ (Ammonia-d3)