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	hartrees
Energy at 0K	-369.808998
Energy at 298.15K	-369.815436
HF Energy	-369.808998
Nuclear repulsion energy	58.516577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2443	2443	14.58
2	A₁	2438	2438	70.44
3	A₁	1085	1085	35.32
4	A₁	1002	1002	187.52
5	A₁	500	500	0.43
6	A₂	226	226	0.00
7	E	2523	2523	134.73
7	E	2523	2523	134.74
8	E	2452	2452	8.44
8	E	2452	2452	8.44
9	E	1144	1144	6.62
9	E	1144	1144	6.62
10	E	1111	1111	2.70
10	E	1111	1111	2.70
11	E	828	828	3.30
11	E	828	828	3.30
12	E	371	371	0.22
12	E	371	371	0.22

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.405
P2	0.000	0.000	0.560
H3	0.000	-1.181	-1.687
H4	-1.022	0.590	-1.687
H5	1.022	0.590	-1.687
H6	0.000	1.254	1.230
H7	-1.086	-0.627	1.230
H8	1.086	-0.627	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9650	1.2137	1.2137	1.2137	2.9181	2.9181	2.9181
P2	1.9650		2.5380	2.5380	2.5380	1.4220	1.4220	1.4220
H3	1.2137	2.5380		2.0448	2.0448	3.7993	3.1611	3.1611
H4	1.2137	2.5380	2.0448		2.0448	3.1611	3.1611	3.7993
H5	1.2137	2.5380	2.0448	2.0448		3.1611	3.7993	3.1611
H6	2.9181	1.4220	3.7993	3.1611	3.1611		2.1725	2.1725
H7	2.9181	1.4220	3.1611	3.1611	3.7993	2.1725		2.1725
H8	2.9181	1.4220	3.1611	3.7993	3.1611	2.1725	2.1725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.104	B1	P2	H7	118.104
B1	P2	H8	118.104	P2	B1	H3	103.425
P2	B1	H4	103.425	P2	B1	H5	103.425
H3	B1	H4	114.781	H3	B1	H5	114.781
H4	B1	H5	114.781	H6	P2	H7	99.621
H6	P2	H8	99.621	H7	P2	H8	99.621

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

using model chemistry: B3LYP/daug-cc-pVDZ

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	-2.303
2	P	-0.802
3	H	0.702
4	H	0.702
5	H	0.702
6	H	0.333
7	H	0.333
8	H	0.333

	x	y	z	Total
	0.000	0.000	4.035	4.035
CHELPG
AIM
ESP

<r²>	52.114
(<r²>)^1/2	7.219

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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