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	hartrees
Energy at 0K	-369.803161
Energy at 298.15K	-369.809665
HF Energy	-369.803161
Nuclear repulsion energy	58.885613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2513	2418	45.72
2	A₁	2484	2391	54.78
3	A₁	1109	1068	2.17
4	A₁	1040	1001	238.39
5	A₁	511	492	1.12
6	A₂	244	235	0.00
7	E	2561	2465	168.69
7	E	2561	2465	168.71
8	E	2521	2426	5.69
8	E	2521	2426	5.70
9	E	1170	1126	8.94
9	E	1170	1126	8.94
10	E	1150	1107	4.24
10	E	1150	1107	4.24
11	E	851	819	1.34
11	E	851	819	1.34
12	E	379	365	0.67
12	E	379	365	0.68

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.399
P2	0.000	0.000	0.558
H3	0.000	-1.174	-1.682
H4	-1.017	0.587	-1.682
H5	1.017	0.587	-1.682
H6	0.000	1.241	1.221
H7	-1.074	-0.620	1.221
H8	1.074	-0.620	1.221

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9569	1.2081	1.2081	1.2081	2.8983	2.8983	2.8983
P2	1.9569		2.5295	2.5295	2.5295	1.4064	1.4064	1.4064
H3	1.2081	2.5295		2.0342	2.0342	3.7760	3.1444	3.1444
H4	1.2081	2.5295	2.0342		2.0342	3.1444	3.1444	3.7760
H5	1.2081	2.5295	2.0342	2.0342		3.1444	3.7760	3.1444
H6	2.8983	1.4064	3.7760	3.1444	3.1444		2.1488	2.1488
H7	2.8983	1.4064	3.1444	3.1444	3.7760	2.1488		2.1488
H8	2.8983	1.4064	3.1444	3.7760	3.1444	2.1488	2.1488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.102	B1	P2	H7	118.102
B1	P2	H8	118.102	P2	B1	H3	103.567
P2	B1	H4	103.567	P2	B1	H5	103.567
H3	B1	H4	114.674	H3	B1	H5	114.674
H4	B1	H5	114.675	H6	P2	H7	99.623
H6	P2	H8	99.623	H7	P2	H8	99.623

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

using model chemistry: TPSSh/6-31+G**

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	-0.336
2	P	0.385
3	H	-0.031
4	H	-0.031
5	H	-0.031
6	H	0.015
7	H	0.015
8	H	0.015

	x	y	z
x	5.626	0.000	0.000
y	0.000	5.626	-0.000
z	0.000	-0.000	7.881

<r²>	51.613
(<r²>)^1/2	7.184

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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