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	hartrees
Energy at 0K	-83.232117
Energy at 298.15K
HF Energy	-83.232117
Nuclear repulsion energy	40.751143

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.920
N2	0.000	0.000	0.724
H3	0.000	-1.169	-1.238
H4	-1.012	0.584	-1.238
H5	1.012	0.584	-1.238
H6	0.000	0.946	1.083
H7	-0.819	-0.473	1.083
H8	0.819	-0.473	1.083

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6440	1.2109	1.2109	1.2109	2.2157	2.2157	2.2157
N2	1.6440		2.2829	2.2829	2.2829	1.0122	1.0122	1.0122
H3	1.2109	2.2829		2.0241	2.0241	3.1397	2.5574	2.5574
H4	1.2109	2.2829	2.0241		2.0241	2.5574	2.5574	3.1397
H5	1.2109	2.2829	2.0241	2.0241		2.5574	3.1397	2.5574
H6	2.2157	1.0122	3.1397	2.5574	2.5574		1.6388	1.6388
H7	2.2157	1.0122	2.5574	2.5574	3.1397	1.6388		1.6388
H8	2.2157	1.0122	2.5574	3.1397	2.5574	1.6388	1.6388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.807	B1	N2	H7	110.807
B1	N2	H8	110.807	N2	B1	H3	105.183
N2	B1	H4	105.183	N2	B1	H5	105.183
H3	B1	H4	113.398	H3	B1	H5	113.398
H4	B1	H5	113.398	H6	N2	H7	108.103
H6	N2	H8	108.103	H7	N2	H8	108.103

Number	Element	Mulliken
1	B	0.527
2	N	-0.136
3	H	-0.352
4	H	-0.352
5	H	-0.352
6	H	0.222
7	H	0.222
8	H	0.222

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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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<r²>	32.960
(<r²>)^1/2	5.741

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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