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	hartrees
Energy at 0K	-369.763998
Energy at 298.15K
HF Energy	-369.763998
Nuclear repulsion energy	59.387876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2520	2520	19.37
2	A₁	2510	2510	46.13
3	A₁	1101	1101	14.55
4	A₁	1020	1020	202.17
5	A₁	532	532	1.02
6	A₂	232	232	0.00
7	E	2590	2590	111.90
7	E	2590	2590	111.73
8	E	2527	2527	6.44
8	E	2527	2527	6.48
9	E	1165	1165	5.68
9	E	1165	1165	5.64
10	E	1143	1143	3.58
10	E	1143	1143	3.62
11	E	837	837	3.54
11	E	836	836	3.55
12	E	367	367	0.36
12	E	367	367	0.38

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.551
H3	0.000	-1.170	-1.659
H4	-1.013	0.585	-1.659
H5	1.013	0.585	-1.659
H6	0.000	1.237	1.208
H7	-1.071	-0.618	1.208
H8	1.071	-0.618	1.208

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9341	1.2016	1.2016	1.2016	2.8712	2.8712	2.8712
P2	1.9341		2.5005	2.5005	2.5005	1.4004	1.4004	1.4004
H3	1.2016	2.5005		2.0256	2.0256	3.7430	3.1099	3.1099
H4	1.2016	2.5005	2.0256		2.0256	3.1099	3.1099	3.7430
H5	1.2016	2.5005	2.0256	2.0256		3.1099	3.7430	3.1099
H6	2.8712	1.4004	3.7430	3.1099	3.1099		2.1420	2.1420
H7	2.8712	1.4004	3.1099	3.1099	3.7430	2.1420		2.1420
H8	2.8712	1.4004	3.1099	3.7430	3.1099	2.1420	2.1420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.981	B1	P2	H7	117.981
B1	P2	H8	117.981	P2	B1	H3	103.278
P2	B1	H4	103.278	P2	B1	H5	103.278
H3	B1	H4	114.890	H3	B1	H5	114.890
H4	B1	H5	114.890	H6	P2	H7	99.777
H6	P2	H8	99.777	H7	P2	H8	99.777

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

using model chemistry: M06-2X/cc-pV(T+d)Z

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	-0.468
2	P	0.173
3	H	0.030
4	H	0.030
5	H	0.030
6	H	0.069
7	H	0.069
8	H	0.069

	x	y	z	Total
	0.000	0.000	3.996	3.996
CHELPG
AIM
ESP

	x	y	z
x	5.883	0.000	0.000
y	0.000	5.888	-0.003
z	0.000	-0.003	8.013

<r²>	50.789
(<r²>)^1/2	7.127

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

using model chemistry: M06-2X/cc-pV(T+d)Z

States and conformations

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