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	hartrees
Energy at 0K	-369.781861
Energy at 298.15K
HF Energy	-369.781861
Nuclear repulsion energy	59.429569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2461	30.59
2	A₁	2452	2452	38.69
3	A₁	1088	1088	6.15
4	A₁	1015	1015	183.29
5	A₁	555	555	5.60
6	A₂	243	243	0.00
7	E	2533	2533	112.95
7	E	2533	2533	112.95
8	E	2471	2471	6.06
8	E	2471	2471	6.07
9	E	1143	1143	6.64
9	E	1143	1143	6.64
10	E	1124	1124	1.60
10	E	1124	1124	1.60
11	E	830	830	4.64
11	E	830	830	4.64
12	E	383	383	0.05
12	E	383	383	0.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.372
P2	0.000	0.000	0.547
H3	0.000	-1.173	-1.659
H4	-1.015	0.586	-1.659
H5	1.015	0.586	-1.659
H6	0.000	1.242	1.211
H7	-1.076	-0.621	1.211
H8	1.076	-0.621	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9186	1.2074	1.2074	1.2074	2.8659	2.8659	2.8659
P2	1.9186		2.4986	2.4986	2.4986	1.4085	1.4085	1.4085
H3	1.2074	2.4986		2.0310	2.0310	3.7510	3.1147	3.1147
H4	1.2074	2.4986	2.0310		2.0310	3.1147	3.1147	3.7510
H5	1.2074	2.4986	2.0310	2.0310		3.1147	3.7510	3.1147
H6	2.8659	1.4085	3.7510	3.1147	3.1147		2.1512	2.1512
H7	2.8659	1.4085	3.1147	3.1147	3.7510	2.1512		2.1512
H8	2.8659	1.4085	3.1147	3.7510	3.1147	2.1512	2.1512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.136	B1	P2	H7	118.136
B1	P2	H8	118.136	P2	B1	H3	103.787
P2	B1	H4	103.787	P2	B1	H5	103.787
H3	B1	H4	114.507	H3	B1	H5	114.507
H4	B1	H5	114.507	H6	P2	H7	99.581
H6	P2	H8	99.581	H7	P2	H8	99.581

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

using model chemistry: B3PW91/aug-cc-pCVTZ

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	0.499
2	P	-0.019
3	H	-0.215
4	H	-0.215
5	H	-0.215
6	H	0.056
7	H	0.056
8	H	0.056

<r²>	50.538
(<r²>)^1/2	7.109

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

using model chemistry: B3PW91/aug-cc-pCVTZ

States and conformations

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