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	hartrees
Energy at 0K	-369.817695
Energy at 298.15K	-369.824234
HF Energy	-369.817695
Nuclear repulsion energy	59.538491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2486	2486	34.54
2	A₁	2463	2463	33.13
3	A₁	1094	1094	7.53
4	A₁	1019	1019	179.85
5	A₁	562	562	5.82
6	A₂	245	245	0.00
7	E	2544	2544	114.09
7	E	2544	2544	114.11
8	E	2494	2494	3.43
8	E	2494	2494	3.42
9	E	1150	1150	5.95
9	E	1150	1150	5.94
10	E	1131	1131	1.92
10	E	1131	1131	1.92
11	E	834	834	4.91
11	E	834	834	4.91
12	E	384	384	0.05
12	E	384	384	0.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.369
P2	0.000	0.000	0.546
H3	0.000	-1.171	-1.656
H4	-1.014	0.585	-1.656
H5	1.014	0.585	-1.656
H6	0.000	1.240	1.208
H7	-1.074	-0.620	1.208
H8	1.074	-0.620	1.208

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9153	1.2054	1.2054	1.2054	2.8598	2.8598	2.8598
P2	1.9153		2.4943	2.4943	2.4943	1.4056	1.4056	1.4056
H3	1.2054	2.4943		2.0277	2.0277	3.7437	3.1080	3.1080
H4	1.2054	2.4943	2.0277		2.0277	3.1080	3.1080	3.7437
H5	1.2054	2.4943	2.0277	2.0277		3.1080	3.7437	3.1080
H6	2.8598	1.4056	3.7437	3.1080	3.1080		2.1480	2.1480
H7	2.8598	1.4056	3.1080	3.1080	3.7437	2.1480		2.1480
H8	2.8598	1.4056	3.1080	3.7437	3.1080	2.1480	2.1480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.080	B1	P2	H7	118.080
B1	P2	H8	118.080	P2	B1	H3	103.784
P2	B1	H4	103.784	P2	B1	H5	103.784
H3	B1	H4	114.510	H3	B1	H5	114.510
H4	B1	H5	114.510	H6	P2	H7	99.652
H6	P2	H8	99.652	H7	P2	H8	99.652

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.722
2	P	0.333
3	H	0.074
4	H	0.074
5	H	0.074
6	H	0.056
7	H	0.056
8	H	0.056

	x	y	z	Total
	0.000	0.000	3.961	3.961
CHELPG
AIM
ESP

	x	y	z
x	6.162	0.000	0.000
y	0.000	6.162	-0.000
z	0.000	-0.000	8.469

<r²>	50.424
(<r²>)^1/2	7.101

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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