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	hartrees
Energy at 0K	-83.259132
Energy at 298.15K	-83.265936
HF Energy	-83.259132
Nuclear repulsion energy	40.588451

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	3454	3454	1.42	131.81	0.00	0.01
2	A₁	2444	2444	56.19	268.68	0.02	0.03
3	A₁	1332	1332	112.56	2.06	0.25	0.40
4	A₁	1194	1194	138.62	1.88	0.15	0.25
5	A₁	644	644	12.51	5.00	0.38	0.55
6	A₂	254	254	0.00	0.00	0.75	0.86
7	E	3553	3553	32.41	38.60	0.75	0.86
7	E	3553	3553	32.41	38.67	0.75	0.86
8	E	2491	2491	258.84	67.86	0.75	0.86
8	E	2491	2491	258.84	67.87	0.75	0.86
9	E	1668	1668	26.59	3.39	0.75	0.86
9	E	1668	1668	26.59	3.39	0.75	0.86
10	E	1192	1192	5.25	3.61	0.75	0.86
10	E	1192	1192	5.25	3.61	0.75	0.86
11	E	1065	1065	27.77	1.28	0.75	0.86
11	E	1065	1065	27.77	1.28	0.75	0.86
12	E	649	649	1.47	0.30	0.75	0.86
12	E	649	649	1.47	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.930
N2	0.000	0.000	0.729
H3	0.000	-1.166	-1.242
H4	-1.010	0.583	-1.242
H5	1.010	0.583	-1.242
H6	0.000	0.948	1.093
H7	-0.821	-0.474	1.093
H8	0.821	-0.474	1.093

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6588	1.2070	1.2070	1.2070	2.2338	2.2338	2.2338
N2	1.6588		2.2899	2.2899	2.2899	1.0151	1.0151	1.0151
H3	1.2070	2.2899		2.0196	2.0196	3.1494	2.5699	2.5699
H4	1.2070	2.2899	2.0196		2.0196	2.5699	2.5699	3.1494
H5	1.2070	2.2899	2.0196	2.0196		2.5699	3.1494	2.5699
H6	2.2338	1.0151	3.1494	2.5699	2.5699		1.6412	1.6412
H7	2.2338	1.0151	2.5699	2.5699	3.1494	1.6412		1.6412
H8	2.2338	1.0151	2.5699	3.1494	2.5699	1.6412	1.6412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.020	B1	N2	H7	111.020
B1	N2	H8	111.020	N2	B1	H3	104.980
N2	B1	H4	104.980	N2	B1	H5	104.980
H3	B1	H4	113.565	H3	B1	H5	113.565
H4	B1	H5	113.565	H6	N2	H7	107.879
H6	N2	H8	107.879	H7	N2	H8	107.879

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

using model chemistry: B3LYPultrafine/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	0.233
2	N	0.466
3	H	-0.295
4	H	-0.295
5	H	-0.295
6	H	0.062
7	H	0.062
8	H	0.062

	x	y	z	Total
	0.000	0.000	5.267	5.267
CHELPG
AIM
ESP

<r²>	33.309
(<r²>)^1/2	5.771

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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