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	hartrees
Energy at 0K	-82.795733
Energy at 298.15K	-82.802564
HF Energy	-82.795733
Nuclear repulsion energy	40.940398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3370	3338	0.47
2	A₁	2399	2376	44.55
3	A₁	1269	1257	106.49
4	A₁	1128	1117	90.13
5	A₁	751	744	1.93
6	A₂	271	269	0.00
7	E	3474	3441	42.48
7	E	3474	3441	42.48
8	E	2467	2444	196.10
8	E	2467	2444	196.11
9	E	1583	1568	29.53
9	E	1583	1568	29.53
10	E	1125	1114	0.02
10	E	1125	1114	0.02
11	E	1039	1029	23.90
11	E	1039	1029	23.90
12	E	631	625	2.06
12	E	631	625	2.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.898
N2	0.000	0.000	0.708
H3	0.000	-1.169	-1.230
H4	-1.012	0.584	-1.230
H5	1.012	0.584	-1.230
H6	0.000	0.957	1.074
H7	-0.829	-0.478	1.074
H8	0.829	-0.478	1.074

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6057	1.2151	1.2151	1.2151	2.1922	2.1922	2.1922
N2	1.6057		2.2628	2.2628	2.2628	1.0247	1.0247	1.0247
H3	1.2151	2.2628		2.0246	2.0246	3.1349	2.5441	2.5441
H4	1.2151	2.2628	2.0246		2.0246	2.5441	2.5441	3.1349
H5	1.2151	2.2628	2.0246	2.0246		2.5441	3.1349	2.5441
H6	2.1922	1.0247	3.1349	2.5441	2.5441		1.6574	1.6574
H7	2.1922	1.0247	2.5441	2.5441	3.1349	1.6574		1.6574
H8	2.1922	1.0247	2.5441	3.1349	2.5441	1.6574	1.6574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.964	B1	N2	H7	110.964
B1	N2	H8	110.964	N2	B1	H3	105.847
N2	B1	H4	105.847	N2	B1	H5	105.847
H3	B1	H4	112.840	H3	B1	H5	112.840
H4	B1	H5	112.840	H6	N2	H7	107.938
H6	N2	H8	107.938	H7	N2	H8	107.938

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

using model chemistry: LSDA/aug-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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Number	Element	Mulliken
1	B	0.033
2	N	0.264
3	H	-0.174
4	H	-0.174
5	H	-0.174
6	H	0.075
7	H	0.075
8	H	0.075

	x	y	z	Total
	0.000	0.000	5.346	5.346
CHELPG
AIM
ESP

<r²>	32.701
(<r²>)^1/2	5.718

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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