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	hartrees
Energy at 0K	-83.225649
Energy at 298.15K	-83.232488
HF Energy	-83.225649
Nuclear repulsion energy	40.723952

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	3501	3501	2.60	118.42	0.00	0.00
2	A₁	2442	2442	59.05	276.03	0.02	0.04
3	A₁	1337	1337	132.13	1.15	0.28	0.43
4	A₁	1198	1198	124.48	1.16	0.07	0.14
5	A₁	674	674	11.59	5.65	0.34	0.51
6	A₂	260	260	0.00	0.00	0.75	0.86
7	E	3610	3610	37.07	32.83	0.75	0.86
7	E	3610	3610	37.13	32.75	0.75	0.86
8	E	2499	2499	269.10	64.14	0.75	0.86
8	E	2499	2499	269.85	64.26	0.75	0.86
9	E	1673	1673	28.02	3.15	0.75	0.86
9	E	1673	1673	28.09	3.12	0.75	0.86
10	E	1196	1196	3.75	4.64	0.75	0.86
10	E	1196	1196	3.83	4.64	0.75	0.86
11	E	1074	1074	29.15	1.41	0.75	0.86
11	E	1074	1074	29.27	1.44	0.75	0.86
12	E	658	658	1.20	0.23	0.75	0.86
12	E	658	658	1.18	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.724
H3	0.000	-1.169	-1.238
H4	-1.012	0.584	-1.238
H5	1.012	0.584	-1.238
H6	0.000	0.947	1.084
H7	-0.820	-0.473	1.084
H8	0.820	-0.473	1.084

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6456	1.2110	1.2110	1.2110	2.2176	2.2176	2.2176
N2	1.6456		2.2841	2.2841	2.2841	1.0129	1.0129	1.0129
H3	1.2110	2.2841		2.0245	2.0245	3.1413	2.5589	2.5589
H4	1.2110	2.2841	2.0245		2.0245	2.5589	2.5589	3.1413
H5	1.2110	2.2841	2.0245	2.0245		2.5589	3.1413	2.5589
H6	2.2176	1.0129	3.1413	2.5589	2.5589		1.6400	1.6400
H7	2.2176	1.0129	2.5589	2.5589	3.1413	1.6400		1.6400
H8	2.2176	1.0129	2.5589	3.1413	2.5589	1.6400	1.6400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.795	B1	N2	H7	110.795
B1	N2	H8	110.795	N2	B1	H3	105.164
N2	B1	H4	105.164	N2	B1	H5	105.164
H3	B1	H4	113.414	H3	B1	H5	113.414
H4	B1	H5	113.414	H6	N2	H7	108.116
H6	N2	H8	108.116	H7	N2	H8	108.116

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

using model chemistry: wB97X-D/daug-cc-pVTZ

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	0.195
2	N	0.491
3	H	-0.277
4	H	-0.277
5	H	-0.277
6	H	0.048
7	H	0.048
8	H	0.048

	x	y	z	Total
	0.000	0.000	5.360	5.360
CHELPG
AIM
ESP

<r²>	32.999
(<r²>)^1/2	5.745

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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