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	hartrees
Energy at 0K	-369.807594
Energy at 298.15K	-369.814064
HF Energy	-369.807594
Nuclear repulsion energy	59.049695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2491	2404	29.83
2	A₁	2480	2393	47.20
3	A₁	1108	1069	9.32
4	A₁	1035	999	208.20
5	A₁	519	501	2.03
6	A₂	240	232	0.00
7	E	2561	2472	124.21
7	E	2561	2472	124.23
8	E	2500	2412	12.30
8	E	2500	2412	12.31
9	E	1172	1131	8.50
9	E	1172	1131	8.50
10	E	1145	1105	3.95
10	E	1145	1105	3.95
11	E	841	811	4.05
11	E	841	811	4.05
12	E	365	352	0.01
12	E	365	352	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.393
P2	0.000	0.000	0.554
H3	0.000	-1.175	-1.671
H4	-1.017	0.587	-1.671
H5	1.017	0.587	-1.671
H6	0.000	1.238	1.223
H7	-1.072	-0.619	1.223
H8	1.072	-0.619	1.223

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9466	1.2072	1.2072	1.2072	2.8937	2.8937	2.8937
P2	1.9466		2.5160	2.5160	2.5160	1.4071	1.4071	1.4071
H3	1.2072	2.5160		2.0345	2.0345	3.7676	3.1357	3.1357
H4	1.2072	2.5160	2.0345		2.0345	3.1357	3.1357	3.7676
H5	1.2072	2.5160	2.0345	2.0345		3.1357	3.7676	3.1357
H6	2.8937	1.4071	3.7676	3.1357	3.1357		2.1443	2.1443
H7	2.8937	1.4071	3.1357	3.1357	3.7676	2.1443		2.1443
H8	2.8937	1.4071	3.1357	3.7676	3.1357	2.1443	2.1443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.383	B1	P2	H7	118.383
B1	P2	H8	118.383	P2	B1	H3	103.333
P2	B1	H4	103.333	P2	B1	H5	103.333
H3	B1	H4	114.849	H3	B1	H5	114.849
H4	B1	H5	114.849	H6	P2	H7	99.268
H6	P2	H8	99.268	H7	P2	H8	99.268

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.176
2	P	-0.039
3	H	-0.036
4	H	-0.036
5	H	-0.036
6	H	0.108
7	H	0.108
8	H	0.108

	x	y	z
x	5.296	0.000	0.000
y	0.000	5.296	-0.000
z	0.000	-0.000	7.429

<r²>	50.845
(<r²>)^1/2	7.131

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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