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	hartrees
Energy at 0K	-369.847335
Energy at 298.15K	-369.853847
HF Energy	-369.847335
Nuclear repulsion energy	59.196175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2384	14.55
2	A₁	2456	2379	62.10
3	A₁	1102	1068	15.76
4	A₁	1028	996	200.36
5	A₁	518	502	2.04
6	A₂	236	229	0.00
7	E	2528	2449	127.71
7	E	2528	2449	127.70
8	E	2466	2390	6.83
8	E	2466	2390	6.84
9	E	1159	1123	7.59
9	E	1159	1123	7.59
10	E	1134	1098	2.51
10	E	1134	1098	2.51
11	E	839	813	4.21
11	E	839	813	4.21
12	E	388	376	0.29
12	E	388	376	0.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.553
H3	0.000	-1.169	-1.671
H4	-1.012	0.584	-1.671
H5	1.012	0.584	-1.671
H6	0.000	1.242	1.213
H7	-1.075	-0.621	1.213
H8	1.075	-0.621	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9386	1.2034	1.2034	1.2034	2.8797	2.8797	2.8797
P2	1.9386		2.5131	2.5131	2.5131	1.4061	1.4061	1.4061
H3	1.2034	2.5131		2.0246	2.0246	3.7591	3.1268	3.1268
H4	1.2034	2.5131	2.0246		2.0246	3.1268	3.1268	3.7591
H5	1.2034	2.5131	2.0246	2.0246		3.1268	3.7591	3.1268
H6	2.8797	1.4061	3.7591	3.1268	3.1268		2.1507	2.1507
H7	2.8797	1.4061	3.1268	3.1268	3.7591	2.1507		2.1507
H8	2.8797	1.4061	3.1268	3.7591	3.1268	2.1507	2.1507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.980	B1	P2	H7	117.980
B1	P2	H8	117.980	P2	B1	H3	103.755
P2	B1	H4	103.755	P2	B1	H5	103.755
H3	B1	H4	114.532	H3	B1	H5	114.532
H4	B1	H5	114.532	H6	P2	H7	99.778
H6	P2	H8	99.778	H7	P2	H8	99.778

All results from a given calculation for BH₃PH₃ (borane phosphine)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	B	0.432
2	P	0.799
3	H	-0.308
4	H	-0.308
5	H	-0.308
6	H	-0.103
7	H	-0.103
8	H	-0.103

<r²>	51.157
(<r²>)^1/2	7.152

All results from a given calculation for BH3PH3 (borane phosphine)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for BH₃PH₃ (borane phosphine)