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	hartrees
Energy at 0K	-83.233130
Energy at 298.15K	-83.239961
HF Energy	-83.233130
Nuclear repulsion energy	40.409198

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	3451	3322	1.50	108.92	0.00	0.00
2	A₁	2470	2377	69.18	179.23	0.02	0.04
3	A₁	1355	1304	112.91	4.90	0.29	0.45
4	A₁	1192	1147	124.11	0.36	0.21	0.34
5	A₁	648	623	16.44	4.95	0.34	0.51
6	A₂	275	265	0.00	0.00	0.75	0.86
7	E	3570	3436	29.77	41.55	0.75	0.86
7	E	3570	3436	29.76	41.55	0.75	0.86
8	E	2521	2426	290.36	67.46	0.75	0.86
8	E	2521	2426	290.37	67.45	0.75	0.86
9	E	1692	1629	28.90	6.19	0.75	0.86
9	E	1692	1629	28.89	6.19	0.75	0.86
10	E	1203	1158	3.87	7.22	0.75	0.86
10	E	1203	1158	3.87	7.22	0.75	0.86
11	E	1071	1031	42.15	8.28	0.75	0.86
11	E	1071	1031	42.15	8.28	0.75	0.86
12	E	643	619	1.34	0.96	0.75	0.86
12	E	643	619	1.34	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.938
N2	0.000	0.000	0.731
H3	0.000	-1.172	-1.242
H4	-1.015	0.586	-1.242
H5	1.015	0.586	-1.242
H6	0.000	0.951	1.099
H7	-0.823	-0.475	1.099
H8	0.823	-0.475	1.099

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6684	1.2113	1.2113	1.2113	2.2476	2.2476	2.2476
N2	1.6684		2.2947	2.2947	2.2947	1.0195	1.0195	1.0195
H3	1.2113	2.2947		2.0307	2.0307	3.1603	2.5775	2.5775
H4	1.2113	2.2947	2.0307		2.0307	2.5775	2.5775	3.1603
H5	1.2113	2.2947	2.0307	2.0307		2.5775	3.1603	2.5775
H6	2.2476	1.0195	3.1603	2.5775	2.5775		1.6466	1.6466
H7	2.2476	1.0195	2.5775	2.5775	3.1603	1.6466		1.6466
H8	2.2476	1.0195	2.5775	3.1603	2.5775	1.6466	1.6466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.178	B1	N2	H7	111.178
B1	N2	H8	111.178	N2	B1	H3	104.546
N2	B1	H4	104.546	N2	B1	H5	104.546
H3	B1	H4	113.915	H3	B1	H5	113.915
H4	B1	H5	113.915	H6	N2	H7	107.711
H6	N2	H8	107.711	H7	N2	H8	107.711

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

using model chemistry: TPSSh/6-31+G**

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	-0.043
2	N	-0.804
3	H	-0.079
4	H	-0.079
5	H	-0.079
6	H	0.361
7	H	0.361
8	H	0.361

	x	y	z
x	4.125	0.000	0.000
y	0.000	4.124	-0.000
z	0.000	-0.000	4.236

<r²>	33.407
(<r²>)^1/2	5.780

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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