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	hartrees
Energy at 0K	-83.155229
Energy at 298.15K	-83.162057
HF Energy	-83.155229
Nuclear repulsion energy	40.519235

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	3488	3303	8.42	89.25	0.00	0.01
2	A₁	2525	2392	65.33	106.49	0.03	0.06
3	A₁	1369	1297	143.86	6.66	0.28	0.44
4	A₁	1200	1136	102.79	5.36	0.69	0.81
5	A₁	674	638	12.71	2.57	0.26	0.42
6	A₂	267	253	0.00	0.00	0.75	0.86
7	E	3607	3415	40.77	49.55	0.75	0.86
7	E	3607	3415	40.73	49.66	0.75	0.86
8	E	2592	2455	225.22	43.68	0.75	0.86
8	E	2592	2455	225.12	43.69	0.75	0.86
9	E	1705	1615	33.97	8.62	0.75	0.86
9	E	1705	1615	34.00	8.62	0.75	0.86
10	E	1212	1148	3.22	17.20	0.75	0.86
10	E	1212	1148	3.25	17.24	0.75	0.86
11	E	1079	1022	45.66	13.07	0.75	0.86
11	E	1079	1022	45.52	13.09	0.75	0.86
12	E	645	611	3.20	0.59	0.75	0.86
12	E	645	610	3.15	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.933
N2	0.000	0.000	0.728
H3	0.000	-1.170	-1.237
H4	-1.013	0.585	-1.237
H5	1.013	0.585	-1.237
H6	0.000	0.952	1.092
H7	-0.824	-0.476	1.092
H8	0.824	-0.476	1.092

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6605	1.2090	1.2090	1.2090	2.2375	2.2375	2.2375
N2	1.6605		2.2866	2.2866	2.2866	1.0190	1.0190	1.0190
H3	1.2090	2.2866		2.0268	2.0268	3.1506	2.5662	2.5662
H4	1.2090	2.2866	2.0268		2.0268	2.5662	2.5662	3.1506
H5	1.2090	2.2866	2.0268	2.0268		2.5662	3.1506	2.5662
H6	2.2375	1.0190	3.1506	2.5662	2.5662		1.6482	1.6482
H7	2.2375	1.0190	2.5662	2.5662	3.1506	1.6482		1.6482
H8	2.2375	1.0190	2.5662	3.1506	2.5662	1.6482	1.6482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.961	B1	N2	H7	110.961
B1	N2	H8	110.961	N2	B1	H3	104.559
N2	B1	H4	104.559	N2	B1	H5	104.559
H3	B1	H4	113.905	H3	B1	H5	113.905
H4	B1	H5	113.905	H6	N2	H7	107.942
H6	N2	H8	107.942	H7	N2	H8	107.942

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

using model chemistry: M06-2X/6-31G*

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	-0.074
2	N	-0.841
3	H	-0.079
4	H	-0.079
5	H	-0.079
6	H	0.384
7	H	0.384
8	H	0.384

	x	y	z
x	3.500	0.000	0.000
y	0.000	3.500	-0.001
z	0.000	-0.001	3.222

<r²>	32.917
(<r²>)^1/2	5.737

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

using model chemistry: M06-2X/6-31G*

States and conformations

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