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	hartrees
Energy at 0K	-12.904406
Energy at 298.15K	-12.910822
HF Energy	-12.904406
Nuclear repulsion energy	21.164095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2481	2481	35.21
2	A₁	2456	2456	57.57
3	A₁	1111	1111	20.53
4	A₁	1024	1024	229.11
5	A₁	498	498	0.01
6	A₂	211	211	0.00
7	E	2576	2576	158.46
7	E	2576	2576	159.70
8	E	2480	2480	21.19
8	E	2480	2480	21.16
9	E	1154	1154	6.73
9	E	1154	1154	6.74
10	E	1135	1135	3.46
10	E	1135	1135	3.46
11	E	842	842	1.26
11	E	842	842	1.22
12	E	373	373	1.30
12	E	373	373	1.38

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.422
P2	0.000	0.000	0.566
H3	0.000	-1.178	-1.700
H4	-1.020	0.589	-1.700
H5	1.020	0.589	-1.700
H6	0.000	1.251	1.240
H7	-1.084	-0.626	1.240
H8	1.084	-0.626	1.240

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9882	1.2102	1.2102	1.2102	2.9420	2.9420	2.9420
P2	1.9882		2.5534	2.5534	2.5534	1.4214	1.4214	1.4214
H3	1.2102	2.5534		2.0404	2.0404	3.8137	3.1815	3.1815
H4	1.2102	2.5534	2.0404		2.0404	3.1815	3.1815	3.8137
H5	1.2102	2.5534	2.0404	2.0404		3.1815	3.8137	3.1815
H6	2.9420	1.4214	3.8137	3.1815	3.1815		2.1673	2.1673
H7	2.9420	1.4214	3.1815	3.1815	3.8137	2.1673		2.1673
H8	2.9420	1.4214	3.1815	3.8137	3.1815	2.1673	2.1673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.321	B1	P2	H7	118.321
B1	P2	H8	118.321	P2	B1	H3	103.242
P2	B1	H4	103.242	P2	B1	H5	103.242
H3	B1	H4	114.917	H3	B1	H5	114.917
H4	B1	H5	114.917	H6	P2	H7	99.346
H6	P2	H8	99.346	H7	P2	H8	99.346

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.293
2	P	0.098
3	H	-0.018
4	H	-0.018
5	H	-0.018
6	H	0.083
7	H	0.083
8	H	0.083

	x	y	z
x	5.646	0.000	0.000
y	0.000	5.645	0.005
z	0.000	0.005	7.704

<r²>	44.590
(<r²>)^1/2	6.678

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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