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	hartrees
Energy at 0K	-83.115645
Energy at 298.15K	-83.122469
HF Energy	-83.115645
Nuclear repulsion energy	40.415601

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	3374	3335	0.46	126.88	0.00	0.01
2	A₁	2396	2368	57.34	186.74	0.03	0.05
3	A₁	1303	1288	82.72	13.35	0.32	0.48
4	A₁	1141	1128	99.60	0.68	0.18	0.30
5	A₁	665	658	8.20	2.85	0.32	0.48
6	A₂	284	281	0.00	0.00	0.75	0.86
7	E	3476	3437	25.90	51.92	0.75	0.86
7	E	3476	3437	25.90	51.92	0.75	0.86
8	E	2456	2428	216.62	61.19	0.75	0.86
8	E	2456	2428	216.62	61.19	0.75	0.86
9	E	1620	1602	25.98	8.00	0.75	0.86
9	E	1620	1602	25.98	8.00	0.75	0.86
10	E	1141	1128	0.73	10.37	0.75	0.86
10	E	1141	1128	0.73	10.37	0.75	0.86
11	E	1043	1031	34.51	6.09	0.75	0.86
11	E	1043	1031	34.51	6.09	0.75	0.86
12	E	638	631	2.48	0.26	0.75	0.86
12	E	638	631	2.48	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.928
N2	0.000	0.000	0.726
H3	0.000	-1.176	-1.246
H4	-1.018	0.588	-1.246
H5	1.018	0.588	-1.246
H6	0.000	0.954	1.098
H7	-0.827	-0.477	1.098
H8	0.827	-0.477	1.098

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6541	1.2181	1.2181	1.2181	2.2397	2.2397	2.2397
N2	1.6541		2.2964	2.2964	2.2964	1.0244	1.0244	1.0244
H3	1.2181	2.2964		2.0365	2.0365	3.1678	2.5823	2.5823
H4	1.2181	2.2964	2.0365		2.0365	2.5823	2.5823	3.1678
H5	1.2181	2.2964	2.0365	2.0365		2.5823	3.1678	2.5823
H6	2.2397	1.0244	3.1678	2.5823	2.5823		1.6531	1.6531
H7	2.2397	1.0244	2.5823	2.5823	3.1678	1.6531		1.6531
H8	2.2397	1.0244	2.5823	3.1678	2.5823	1.6531	1.6531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.297	B1	N2	H7	111.297
B1	N2	H8	111.297	N2	B1	H3	105.155
N2	B1	H4	105.155	N2	B1	H5	105.155
H3	B1	H4	113.421	H3	B1	H5	113.421
H4	B1	H5	113.421	H6	N2	H7	107.586
H6	N2	H8	107.586	H7	N2	H8	107.586

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.257
2	N	-0.419
3	H	-0.036
4	H	-0.036
5	H	-0.036
6	H	0.261
7	H	0.261
8	H	0.261

<r²>	33.468
(<r²>)^1/2	5.785

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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