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	hartrees
Energy at 0K	-83.116143
Energy at 298.15K	-83.122928
HF Energy	-83.116143
Nuclear repulsion energy	40.516748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3386	3386	0.03	136.60	0.01	0.02
2	A₁	2390	2390	51.39	236.14	0.01	0.03
3	A₁	1287	1287	95.57	3.85	0.33	0.50
4	A₁	1147	1147	112.56	1.20	0.31	0.47
5	A₁	670	670	6.77	4.72	0.29	0.45
6	A₂	259	259	0.00	0.00	0.75	0.86
7	E	3486	3486	28.70	42.29	0.75	0.86
7	E	3486	3486	28.70	42.29	0.75	0.86
8	E	2445	2445	226.74	70.80	0.75	0.86
8	E	2445	2445	226.74	70.81	0.75	0.86
9	E	1619	1619	25.33	3.81	0.75	0.86
9	E	1619	1619	25.33	3.81	0.75	0.86
10	E	1143	1143	1.46	4.18	0.75	0.86
10	E	1143	1143	1.46	4.18	0.75	0.86
11	E	1037	1037	25.36	1.07	0.75	0.86
11	E	1037	1037	25.36	1.07	0.75	0.86
12	E	631	631	1.84	0.33	0.75	0.86
12	E	631	631	1.84	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.924
N2	0.000	0.000	0.724
H3	0.000	-1.174	-1.243
H4	-1.016	0.587	-1.243
H5	1.016	0.587	-1.243
H6	0.000	0.954	1.094
H7	-0.826	-0.477	1.094
H8	0.826	-0.477	1.094

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6477	1.2161	1.2161	1.2161	2.2318	2.2318	2.2318
N2	1.6477		2.2900	2.2900	2.2900	1.0231	1.0231	1.0231
H3	1.2161	2.2900		2.0327	2.0327	3.1599	2.5742	2.5742
H4	1.2161	2.2900	2.0327		2.0327	2.5742	2.5742	3.1599
H5	1.2161	2.2900	2.0327	2.0327		2.5742	3.1599	2.5742
H6	2.2318	1.0231	3.1599	2.5742	2.5742		1.6521	1.6521
H7	2.2318	1.0231	2.5742	2.5742	3.1599	1.6521		1.6521
H8	2.2318	1.0231	2.5742	3.1599	2.5742	1.6521	1.6521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.200	B1	N2	H7	111.200
B1	N2	H8	111.200	N2	B1	H3	105.195
N2	B1	H4	105.195	N2	B1	H5	105.195
H3	B1	H4	113.387	H3	B1	H5	113.387
H4	B1	H5	113.387	H6	N2	H7	107.688
H6	N2	H8	107.688	H7	N2	H8	107.688

All results from a given calculation for BH₃NH₃ (borane ammonia)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	B	-0.231
2	N	-0.314
3	H	-0.019
4	H	-0.019
5	H	-0.019
6	H	0.201
7	H	0.201
8	H	0.201

<r²>	33.333
(<r²>)^1/2	5.773

All results from a given calculation for BH3NH3 (borane ammonia)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for BH₃NH₃ (borane ammonia)