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	hartrees
Energy at 0K	-82.592583
Energy at 298.15K	-82.599414
HF Energy	-82.592583
Nuclear repulsion energy	40.168219

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	3698	3330	8.08	85.92	0.03	0.06
2	A₁	2518	2268	83.32	138.92	0.03	0.05
3	A₁	1446	1302	278.56	4.16	0.09	0.16
4	A₁	1241	1117	159.87	3.94	0.59	0.74
5	A₁	585	527	59.08	2.04	0.17	0.29
6	A₂	244	220	0.00	0.00	0.00	0.00
7	E	3851	3468	49.10	41.10	0.75	0.86
7	E	3851	3468	49.10	41.10	0.75	0.86
8	E	2584	2326	364.11	45.74	0.75	0.86
8	E	2584	2326	364.11	45.74	0.75	0.86
9	E	1851	1667	51.01	7.20	0.75	0.86
9	E	1851	1667	51.01	7.20	0.75	0.86
10	E	1228	1106	4.68	22.85	0.75	0.86
10	E	1228	1106	4.68	22.85	0.75	0.86
11	E	1125	1013	55.22	12.51	0.75	0.86
11	E	1125	1013	55.22	12.51	0.75	0.86
12	E	697	627	4.41	0.15	0.75	0.86
12	E	697	627	4.41	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.958
N2	0.000	0.000	0.763
H3	0.000	-1.170	-1.263
H4	-1.013	0.585	-1.263
H5	1.013	0.585	-1.263
H6	0.000	0.951	1.080
H7	-0.824	-0.476	1.080
H8	0.824	-0.476	1.080

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.7202	1.2094	1.2094	1.2094	2.2490	2.2490	2.2490
N2	1.7202		2.3394	2.3394	2.3394	1.0031	1.0031	1.0031
H3	1.2094	2.3394		2.0268	2.0268	3.1611	2.5792	2.5792
H4	1.2094	2.3394	2.0268		2.0268	2.5792	2.5792	3.1611
H5	1.2094	2.3394	2.0268	2.0268		2.5792	3.1611	2.5792
H6	2.2490	1.0031	3.1611	2.5792	2.5792		1.6480	1.6480
H7	2.2490	1.0031	2.5792	2.5792	3.1611	1.6480		1.6480
H8	2.2490	1.0031	2.5792	3.1611	2.5792	1.6480	1.6480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	108.456	B1	N2	H7	108.456
B1	N2	H8	108.456	N2	B1	H3	104.632
N2	B1	H4	104.632	N2	B1	H5	104.632
H3	B1	H4	113.846	H3	B1	H5	113.846
H4	B1	H5	113.846	H6	N2	H7	110.467
H6	N2	H8	110.467	H7	N2	H8	110.467

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

using model chemistry: HF/SDD

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	-0.318
2	N	-0.842
3	H	-0.000
4	H	-0.000
5	H	-0.000
6	H	0.387
7	H	0.387
8	H	0.387

<r²>	33.916
(<r²>)^1/2	5.824

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

using model chemistry: HF/SDD

States and conformations

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