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	hartrees
Energy at 0K	-369.819492
Energy at 298.15K	-369.826030
HF Energy	-369.819492
Nuclear repulsion energy	59.363526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2482	2381	33.44
2	A₁	2466	2365	35.65
3	A₁	1094	1049	9.10
4	A₁	1017	976	183.43
5	A₁	554	531	4.65
6	A₂	241	231	0.00
7	E	2549	2445	111.74
7	E	2549	2445	111.74
8	E	2492	2390	5.72
8	E	2492	2390	5.72
9	E	1150	1103	5.61
9	E	1150	1103	5.61
10	E	1130	1084	2.51
10	E	1130	1084	2.51
11	E	834	800	4.24
11	E	834	800	4.24
12	E	386	371	0.06
12	E	386	371	0.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.375
P2	0.000	0.000	0.549
H3	0.000	-1.172	-1.662
H4	-1.015	0.586	-1.662
H5	1.015	0.586	-1.662
H6	0.000	1.243	1.211
H7	-1.077	-0.622	1.211
H8	1.077	-0.622	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9238	1.2061	1.2061	1.2061	2.8696	2.8696	2.8696
P2	1.9238		2.5015	2.5015	2.5015	1.4087	1.4087	1.4087
H3	1.2061	2.5015		2.0293	2.0293	3.7528	3.1168	3.1168
H4	1.2061	2.5015	2.0293		2.0293	3.1168	3.1168	3.7528
H5	1.2061	2.5015	2.0293	2.0293		3.1168	3.7528	3.1168
H6	2.8696	1.4087	3.7528	3.1168	3.1168		2.1530	2.1530
H7	2.8696	1.4087	3.1168	3.1168	3.7528	2.1530		2.1530
H8	2.8696	1.4087	3.1168	3.7528	3.1168	2.1530	2.1530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.062	B1	P2	H7	118.062
B1	P2	H8	118.062	P2	B1	H3	103.733
P2	B1	H4	103.733	P2	B1	H5	103.733
H3	B1	H4	114.548	H3	B1	H5	114.548
H4	B1	H5	114.548	H6	P2	H7	99.674
H6	P2	H8	99.674	H7	P2	H8	99.674

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.472
2	P	0.213
3	H	0.025
4	H	0.025
5	H	0.025
6	H	0.061
7	H	0.061
8	H	0.061

	x	y	z	Total
	0.000	0.000	4.051	4.051
CHELPG
AIM
ESP

<r²>	50.651
(<r²>)^1/2	7.117

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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