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	hartrees
Energy at 0K	-369.775198
Energy at 298.15K	-369.781639
HF Energy	-369.775198
Nuclear repulsion energy	58.687311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2446	2446	6.86
2	A₁	2441	2441	74.15
3	A₁	1092	1092	32.95
4	A₁	1007	1007	175.91
5	A₁	526	526	0.81
6	A₂	213	213	0.00
7	E	2532	2532	140.01
7	E	2532	2532	140.03
8	E	2460	2460	6.81
8	E	2460	2460	6.81
9	E	1149	1149	6.47
9	E	1149	1149	6.51
10	E	1128	1128	1.73
10	E	1128	1128	1.70
11	E	831	831	2.83
11	E	831	831	2.82
12	E	367	367	0.14
12	E	367	367	0.15

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.398
P2	0.000	0.000	0.558
H3	0.000	-1.183	-1.681
H4	-1.025	0.592	-1.681
H5	1.025	0.592	-1.681
H6	0.000	1.253	1.219
H7	-1.085	-0.627	1.219
H8	1.085	-0.627	1.219

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9564	1.2166	1.2166	1.2166	2.9021	2.9021	2.9021
P2	1.9564		2.5328	2.5328	2.5328	1.4170	1.4170	1.4170
H3	1.2166	2.5328		2.0493	2.0493	3.7881	3.1466	3.1466
H4	1.2166	2.5328	2.0493		2.0493	3.1466	3.1466	3.7881
H5	1.2166	2.5328	2.0493	2.0493		3.1466	3.7881	3.1466
H6	2.9021	1.4170	3.7881	3.1466	3.1466		2.1707	2.1707
H7	2.9021	1.4170	3.1466	3.1466	3.7881	2.1707		2.1707
H8	2.9021	1.4170	3.1466	3.7881	3.1466	2.1707	2.1707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.812	B1	P2	H7	117.812
B1	P2	H8	117.812	P2	B1	H3	103.454
P2	B1	H4	103.454	P2	B1	H5	103.454
H3	B1	H4	114.759	H3	B1	H5	114.759
H4	B1	H5	114.759	H6	P2	H7	99.989
H6	P2	H8	99.989	H7	P2	H8	99.989

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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	-1.763
2	P	-1.014
3	H	0.510
4	H	0.510
5	H	0.510
6	H	0.416
7	H	0.416
8	H	0.416

	x	y	z	Total
	0.000	0.000	4.163	4.163
CHELPG
AIM
ESP

	x	y	z
x	6.476	0.000	0.000
y	0.000	6.478	-0.001
z	0.000	-0.001	8.690

<r²>	51.677
(<r²>)^1/2	7.189

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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