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	hartrees
Energy at 0K	-83.041018
Energy at 298.15K	-83.047858
HF Energy	-82.979621
Nuclear repulsion energy	40.218359

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	3471	3471	3.44	84.89	0.01	0.02
2	A₁	2481	2481	64.14	117.40	0.03	0.07
3	A₁	1382	1382	188.52	6.68	0.14	0.24
4	A₁	1212	1212	129.55	7.65	0.73	0.85
5	A₁	633	633	22.82	2.10	0.27	0.43
6	A₂	254	254	0.00	0.00	0.75	0.86
7	E	3612	3612	30.24	44.18	0.75	0.86
7	E	3612	3612	30.24	44.18	0.75	0.86
8	E	2546	2546	260.53	47.15	0.75	0.86
8	E	2546	2546	260.53	47.15	0.75	0.86
9	E	1749	1749	42.15	10.15	0.75	0.86
9	E	1749	1749	42.14	10.15	0.75	0.86
10	E	1222	1222	5.73	18.63	0.75	0.86
10	E	1222	1222	5.73	18.63	0.75	0.86
11	E	1100	1100	52.11	19.35	0.75	0.86
11	E	1100	1100	52.11	19.35	0.75	0.86
12	E	673	673	2.11	0.75	0.75	0.86
12	E	673	673	2.11	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.945
N2	0.000	0.000	0.747
H3	0.000	-1.172	-1.251
H4	-1.015	0.586	-1.251
H5	1.015	0.586	-1.251
H6	0.000	0.962	1.082
H7	-0.833	-0.481	1.082
H8	0.833	-0.481	1.082

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6922	1.2112	1.2112	1.2112	2.2437	2.2437	2.2437
N2	1.6922		2.3169	2.3169	2.3169	1.0182	1.0182	1.0182
H3	1.2112	2.3169		2.0296	2.0296	3.1618	2.5723	2.5723
H4	1.2112	2.3169	2.0296		2.0296	2.5723	2.5723	3.1618
H5	1.2112	2.3169	2.0296	2.0296		2.5723	3.1618	2.5723
H6	2.2437	1.0182	3.1618	2.5723	2.5723		1.6654	1.6654
H7	2.2437	1.0182	2.5723	2.5723	3.1618	1.6654		1.6654
H8	2.2437	1.0182	2.5723	3.1618	2.5723	1.6654	1.6654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.205	B1	N2	H7	109.205
B1	N2	H8	109.205	N2	B1	H3	104.657
N2	B1	H4	104.657	N2	B1	H5	104.657
H3	B1	H4	113.826	H3	B1	H5	113.826
H4	B1	H5	113.826	H6	N2	H7	109.736
H6	N2	H8	109.736	H7	N2	H8	109.736

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

using model chemistry: B2PLYP/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
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Number	Element	Mulliken
1	B	0.084
2	N	-0.813
3	H	-0.114
4	H	-0.114
5	H	-0.114
6	H	0.357
7	H	0.357
8	H	0.357

<r²>	33.503
(<r²>)^1/2	5.788

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

using model chemistry: B2PLYP/6-31G

States and conformations

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