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	hartrees
Energy at 0K	-369.566302
Energy at 298.15K	-369.572779
HF Energy	-369.566302
Nuclear repulsion energy	59.005514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2396	2371	22.34
2	A₁	2374	2350	71.13
3	A₁	1059	1048	3.58
4	A₁	992	982	185.94
5	A₁	555	550	5.45
6	A₂	246	244	0.00
7	E	2479	2453	105.20
7	E	2479	2453	105.21
8	E	2385	2360	19.50
8	E	2385	2360	19.51
9	E	1116	1104	7.49
9	E	1116	1104	7.50
10	E	1091	1079	0.00
10	E	1091	1079	0.00
11	E	819	810	3.82
11	E	819	810	3.82
12	E	380	376	0.11
12	E	380	376	0.11

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.378
P2	0.000	0.000	0.548
H3	0.000	-1.181	-1.672
H4	-1.022	0.590	-1.672
H5	1.022	0.590	-1.672
H6	0.000	1.250	1.230
H7	-1.083	-0.625	1.230
H8	1.083	-0.625	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9260	1.2165	1.2165	1.2165	2.8923	2.8923	2.8923
P2	1.9260		2.5139	2.5139	2.5139	1.4243	1.4243	1.4243
H3	1.2165	2.5139		2.0448	2.0448	3.7852	3.1464	3.1464
H4	1.2165	2.5139	2.0448		2.0448	3.1464	3.1464	3.7852
H5	1.2165	2.5139	2.0448	2.0448		3.1464	3.7852	3.1464
H6	2.8923	1.4243	3.7852	3.1464	3.1464		2.1657	2.1657
H7	2.8923	1.4243	3.1464	3.1464	3.7852	2.1657		2.1657
H8	2.8923	1.4243	3.1464	3.7852	3.1464	2.1657	2.1657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.612	B1	P2	H7	118.612
B1	P2	H8	118.612	P2	B1	H3	103.959
P2	B1	H4	103.959	P2	B1	H5	103.959
H3	B1	H4	114.375	H3	B1	H5	114.375
H4	B1	H5	114.375	H6	P2	H7	98.976
H6	P2	H8	98.976	H7	P2	H8	98.976

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.581
2	P	0.067
3	H	0.060
4	H	0.060
5	H	0.060
6	H	0.111
7	H	0.111
8	H	0.111

	x	y	z	Total
	0.000	0.000	4.050	4.050
CHELPG
AIM
ESP

<r²>	51.382
(<r²>)^1/2	7.168

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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