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	hartrees
Energy at 0K	-12.893450
Energy at 298.15K	-12.899793
HF Energy	-12.893450
Nuclear repulsion energy	21.030924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2472	2472	31.07
2	A₁	2448	2448	72.99
3	A₁	1096	1096	4.87
4	A₁	1014	1014	216.44
5	A₁	496	496	0.23
6	A₂	198	198	0.00
7	E	2558	2558	175.08
7	E	2558	2558	176.39
8	E	2490	2490	21.94
8	E	2490	2490	21.92
9	E	1153	1153	9.28
9	E	1153	1153	9.27
10	E	1133	1133	0.49
10	E	1133	1133	0.50
11	E	829	829	0.62
11	E	829	829	0.59
12	E	362	362	0.01
12	E	361	361	0.02

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.440
P2	0.000	0.000	0.573
H3	0.000	-1.185	-1.717
H4	-1.026	0.592	-1.717
H5	1.026	0.592	-1.717
H6	0.000	1.250	1.252
H7	-1.082	-0.625	1.252
H8	1.082	-0.625	1.252

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0136	1.2168	1.2168	1.2168	2.9681	2.9681	2.9681
P2	2.0136		2.5787	2.5787	2.5787	1.4220	1.4220	1.4220
H3	1.2168	2.5787		2.0522	2.0522	3.8395	3.2093	3.2093
H4	1.2168	2.5787	2.0522		2.0522	3.2093	3.2093	3.8395
H5	1.2168	2.5787	2.0522	2.0522		3.2093	3.8395	3.2093
H6	2.9681	1.4220	3.8395	3.2093	3.2093		2.1644	2.1644
H7	2.9681	1.4220	3.2093	3.2093	3.8395	2.1644		2.1644
H8	2.9681	1.4220	3.2093	3.8395	3.2093	2.1644	2.1644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.504	B1	P2	H7	118.504
B1	P2	H8	118.504	P2	B1	H3	103.149
P2	B1	H4	103.149	P2	B1	H5	103.149
H3	B1	H4	114.985	H3	B1	H5	114.985
H4	B1	H5	114.985	H6	P2	H7	99.114
H6	P2	H8	99.114	H7	P2	H8	99.114

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

using model chemistry: wB97X-D/CEP-31G*

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	-0.529
2	P	-0.110
3	H	0.092
4	H	0.092
5	H	0.092
6	H	0.121
7	H	0.121
8	H	0.121

	x	y	z	Total
	0.000	0.000	4.341	4.341
CHELPG
AIM
ESP

	x	y	z
x	4.379	0.000	0.000
y	0.000	4.373	0.005
z	0.000	0.005	7.221

<r²>	44.731
(<r²>)^1/2	6.688

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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