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	hartrees
Energy at 0K	-83.260536
Energy at 298.15K	-83.267355
HF Energy	-83.260536
Nuclear repulsion energy	40.598355

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	3460	3460	2.19	112.55	0.00	0.00
2	A₁	2446	2446	62.74	193.56	0.02	0.05
3	A₁	1334	1334	106.91	3.76	0.24	0.39
4	A₁	1196	1196	131.07	0.01	0.56	0.72
5	A₁	646	646	12.78	4.29	0.31	0.48
6	A₂	259	259	0.00	0.00	0.75	0.86
7	E	3560	3560	32.42	40.66	0.75	0.86
7	E	3560	3560	32.42	40.66	0.75	0.86
8	E	2494	2494	251.93	59.58	0.75	0.86
8	E	2494	2494	251.93	59.58	0.75	0.86
9	E	1668	1668	26.04	4.24	0.75	0.86
9	E	1668	1668	26.04	4.24	0.75	0.86
10	E	1193	1193	3.96	6.31	0.75	0.86
10	E	1193	1193	3.96	6.31	0.75	0.86
11	E	1068	1068	29.84	3.41	0.75	0.86
11	E	1068	1068	29.84	3.41	0.75	0.86
12	E	651	651	1.96	0.15	0.75	0.86
12	E	651	651	1.96	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.930
N2	0.000	0.000	0.728
H3	0.000	-1.166	-1.242
H4	-1.010	0.583	-1.242
H5	1.010	0.583	-1.242
H6	0.000	0.947	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		1.6578	1.2070	1.2070	1.2070	2.2333	2.2333	2.2333
N2	1.6578		2.2894	2.2894	2.2894	1.0150	1.0150	1.0150
H3	1.2070	2.2894		2.0193	2.0193	3.1492	2.5698	2.5698
H4	1.2070	2.2894	2.0193		2.0193	2.5698	2.5698	3.1492
H5	1.2070	2.2894	2.0193	2.0193		2.5698	3.1492	2.5698
H6	2.2333	1.0150	3.1492	2.5698	2.5698		1.6407	1.6407
H7	2.2333	1.0150	2.5698	2.5698	3.1492	1.6407		1.6407
H8	2.2333	1.0150	2.5698	3.1492	2.5698	1.6407	1.6407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.055	B1	N2	H7	111.055
B1	N2	H8	111.055	N2	B1	H3	105.005
N2	B1	H4	105.005	N2	B1	H5	105.005
H3	B1	H4	113.544	H3	B1	H5	113.544
H4	B1	H5	113.544	H6	N2	H7	107.842
H6	N2	H8	107.842	H7	N2	H8	107.842

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.334
2	N	-0.131
3	H	-0.019
4	H	-0.019
5	H	-0.019
6	H	0.174
7	H	0.174
8	H	0.174

<r²>	33.281
(<r²>)^1/2	5.769

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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