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	hartrees
Energy at 0K	-82.592210
Energy at 298.15K	-82.599037
HF Energy	-82.592210
Nuclear repulsion energy	40.157973

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	3698	3328	8.07	86.34	0.03	0.06
2	A₁	2520	2267	83.62	142.09	0.03	0.05
3	A₁	1447	1302	278.19	4.09	0.09	0.16
4	A₁	1241	1116	160.74	4.07	0.58	0.73
5	A₁	584	525	59.72	2.04	0.17	0.29
6	A₂	244	219	0.00	0.00	0.00	0.00
7	E	3852	3467	48.30	41.39	0.75	0.86
7	E	3852	3467	48.30	41.39	0.75	0.86
8	E	2585	2326	363.35	47.38	0.75	0.86
8	E	2585	2326	363.35	47.38	0.75	0.86
9	E	1851	1666	50.93	7.24	0.75	0.86
9	E	1851	1666	50.93	7.24	0.75	0.86
10	E	1227	1104	4.77	23.52	0.75	0.86
10	E	1227	1104	4.77	23.52	0.75	0.86
11	E	1124	1012	55.15	12.91	0.75	0.86
11	E	1124	1012	55.15	12.91	0.75	0.86
12	E	696	627	4.53	0.15	0.75	0.86
12	E	696	627	4.53	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.958
N2	0.000	0.000	0.763
H3	0.000	-1.170	-1.263
H4	-1.014	0.585	-1.263
H5	1.014	0.585	-1.263
H6	0.000	0.951	1.081
H7	-0.824	-0.476	1.081
H8	0.824	-0.476	1.081

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.7212	1.2095	1.2095	1.2095	2.2500	2.2500	2.2500
N2	1.7212		2.3400	2.3400	2.3400	1.0031	1.0031	1.0031
H3	1.2095	2.3400		2.0272	2.0272	3.1618	2.5799	2.5799
H4	1.2095	2.3400	2.0272		2.0272	2.5799	2.5799	3.1618
H5	1.2095	2.3400	2.0272	2.0272		2.5799	3.1618	2.5799
H6	2.2500	1.0031	3.1618	2.5799	2.5799		1.6479	1.6479
H7	2.2500	1.0031	2.5799	2.5799	3.1618	1.6479		1.6479
H8	2.2500	1.0031	2.5799	3.1618	2.5799	1.6479	1.6479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	108.469	B1	N2	H7	108.469
B1	N2	H8	108.469	N2	B1	H3	104.610
N2	B1	H4	104.610	N2	B1	H5	104.610
H3	B1	H4	113.863	H3	B1	H5	113.863
H4	B1	H5	113.863	H6	N2	H7	110.454
H6	N2	H8	110.454	H7	N2	H8	110.454

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

using model chemistry: HF/LANL2DZ

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	-0.301
2	N	-0.839
3	H	-0.005
4	H	-0.005
5	H	-0.005
6	H	0.385
7	H	0.385
8	H	0.385

<r²>	33.931
(<r²>)^1/2	5.825

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

using model chemistry: HF/LANL2DZ

States and conformations

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