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	hartrees
Energy at 0K	-83.155764
Energy at 298.15K	-83.162620
HF Energy	-83.155764
Nuclear repulsion energy	40.640711

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	3492	3356	3.85	100.09	0.00	0.00
2	A₁	2454	2359	72.19	171.27	0.03	0.06
3	A₁	1316	1265	95.63	6.51	0.35	0.52
4	A₁	1171	1126	91.51	3.13	0.70	0.82
5	A₁	691	665	8.50	2.62	0.31	0.47
6	A₂	280	269	0.00	0.00	0.75	0.86
7	E	3607	3467	38.72	48.16	0.75	0.86
7	E	3607	3467	38.72	48.15	0.75	0.86
8	E	2523	2425	249.14	59.82	0.75	0.86
8	E	2523	2425	249.17	59.81	0.75	0.86
9	E	1645	1581	22.19	7.45	0.75	0.86
9	E	1645	1581	22.19	7.45	0.75	0.86
10	E	1166	1121	0.90	17.34	0.75	0.86
10	E	1166	1121	0.90	17.33	0.75	0.86
11	E	1059	1018	37.63	9.20	0.75	0.86
11	E	1059	1018	37.63	9.20	0.75	0.86
12	E	648	623	2.29	1.20	0.75	0.86
12	E	648	623	2.29	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.920
N2	0.000	0.000	0.719
H3	0.000	-1.178	-1.237
H4	-1.020	0.589	-1.237
H5	1.020	0.589	-1.237
H6	0.000	0.947	1.093
H7	-0.820	-0.474	1.093
H8	0.820	-0.474	1.093

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6383	1.2198	1.2198	1.2198	2.2248	2.2248	2.2248
N2	1.6383		2.2830	2.2830	2.2830	1.0188	1.0188	1.0188
H3	1.2198	2.2830		2.0398	2.0398	3.1540	2.5691	2.5691
H4	1.2198	2.2830	2.0398		2.0398	2.5691	2.5691	3.1540
H5	1.2198	2.2830	2.0398	2.0398		2.5691	3.1540	2.5691
H6	2.2248	1.0188	3.1540	2.5691	2.5691		1.6409	1.6409
H7	2.2248	1.0188	2.5691	2.5691	3.1540	1.6409		1.6409
H8	2.2248	1.0188	2.5691	3.1540	2.5691	1.6409	1.6409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.582	B1	N2	H7	111.582
B1	N2	H8	111.582	N2	B1	H3	105.090
N2	B1	H4	105.090	N2	B1	H5	105.090
H3	B1	H4	113.474	H3	B1	H5	113.474
H4	B1	H5	113.474	H6	N2	H7	107.280
H6	N2	H8	107.280	H7	N2	H8	107.280

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

using model chemistry: B1B95/cc-pVDZ

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	-0.196
2	N	0.081
3	H	-0.094
4	H	-0.094
5	H	-0.094
6	H	0.132
7	H	0.132
8	H	0.132

	x	y	z
x	3.974	0.000	0.000
y	0.000	3.974	-0.000
z	0.000	-0.000	3.697

<r²>	32.862
(<r²>)^1/2	5.733

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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