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	hartrees
Energy at 0K	-83.165133
Energy at 298.15K	-83.171975
HF Energy	-83.165133
Nuclear repulsion energy	40.695198

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	3493	3493	1.77	129.65	0.00	0.01
2	A₁	2443	2443	56.32	273.03	0.02	0.03
3	A₁	1316	1316	122.93	1.92	0.32	0.48
4	A₁	1174	1174	114.66	1.55	0.11	0.20
5	A₁	684	684	8.63	4.78	0.33	0.50
6	A₂	268	268	0.00	0.00	0.75	0.86
7	E	3612	3612	35.78	38.04	0.75	0.86
7	E	3612	3612	35.78	37.99	0.75	0.86
8	E	2506	2506	262.54	67.60	0.75	0.86
8	E	2506	2506	262.58	67.77	0.75	0.86
9	E	1643	1643	26.21	3.44	0.75	0.86
9	E	1643	1643	26.21	3.44	0.75	0.86
10	E	1176	1176	3.72	4.37	0.75	0.86
10	E	1176	1176	3.73	4.35	0.75	0.86
11	E	1059	1059	29.99	1.15	0.75	0.86
11	E	1059	1059	30.00	1.15	0.75	0.86
12	E	641	641	1.60	0.31	0.75	0.86
12	E	641	641	1.60	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.721
H3	0.000	-1.174	-1.236
H4	-1.017	0.587	-1.236
H5	1.017	0.587	-1.236
H6	0.000	0.947	1.087
H7	-0.820	-0.473	1.087
H8	0.820	-0.473	1.087

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6415	1.2158	1.2158	1.2158	2.2201	2.2201	2.2201
N2	1.6415		2.2818	2.2818	2.2818	1.0153	1.0153	1.0153
H3	1.2158	2.2818		2.0338	2.0338	3.1457	2.5612	2.5612
H4	1.2158	2.2818	2.0338		2.0338	2.5612	2.5612	3.1457
H5	1.2158	2.2818	2.0338	2.0338		2.5612	3.1457	2.5612
H6	2.2201	1.0153	3.1457	2.5612	2.5612		1.6400	1.6400
H7	2.2201	1.0153	2.5612	2.5612	3.1457	1.6400		1.6400
H8	2.2201	1.0153	2.5612	3.1457	2.5612	1.6400	1.6400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.159	B1	N2	H7	111.159
B1	N2	H8	111.159	N2	B1	H3	105.016
N2	B1	H4	105.016	N2	B1	H5	105.016
H3	B1	H4	113.535	H3	B1	H5	113.535
H4	B1	H5	113.535	H6	N2	H7	107.732
H6	N2	H8	107.732	H7	N2	H8	107.732

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

using model chemistry: B1B95/daug-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	-2.431
2	N	-0.619
3	H	0.794
4	H	0.794
5	H	0.794
6	H	0.223
7	H	0.223
8	H	0.223

	x	y	z	Total
	0.000	0.000	5.320	5.320
CHELPG
AIM
ESP

	x	y	z
x	4.723	0.000	0.000
y	0.000	4.723	-0.000
z	0.000	-0.000	4.973

<r²>	33.054
(<r²>)^1/2	5.749

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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