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	hartrees
Energy at 0K	-369.797102
Energy at 298.15K	-369.803655
HF Energy	-369.797102
Nuclear repulsion energy	59.242838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2484	2370	45.97
2	A₁	2452	2340	41.84
3	A₁	1104	1053	0.16
4	A₁	1033	986	211.67
5	A₁	550	525	3.13
6	A₂	244	233	0.00
7	E	2537	2422	135.08
7	E	2537	2422	135.09
8	E	2490	2376	6.99
8	E	2490	2376	7.00
9	E	1161	1108	10.28
9	E	1161	1108	10.28
10	E	1137	1085	0.02
10	E	1137	1085	0.02
11	E	852	813	3.31
11	E	852	813	3.31
12	E	393	375	0.68
12	E	393	375	0.68

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.378
P2	0.000	0.000	0.550
H3	0.000	-1.173	-1.670
H4	-1.016	0.587	-1.670
H5	1.016	0.587	-1.670
H6	0.000	1.243	1.216
H7	-1.076	-0.621	1.216
H8	1.076	-0.621	1.216

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9282	1.2089	1.2089	1.2089	2.8759	2.8759	2.8759
P2	1.9282		2.5110	2.5110	2.5110	1.4095	1.4095	1.4095
H3	1.2089	2.5110		2.0318	2.0318	3.7632	3.1287	3.1287
H4	1.2089	2.5110	2.0318		2.0318	3.1287	3.1287	3.7632
H5	1.2089	2.5110	2.0318	2.0318		3.1287	3.7632	3.1287
H6	2.8759	1.4095	3.7632	3.1287	3.1287		2.1522	2.1522
H7	2.8759	1.4095	3.1287	3.1287	3.7632	2.1522		2.1522
H8	2.8759	1.4095	3.1287	3.7632	3.1287	2.1522	2.1522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.171	B1	P2	H7	118.171
B1	P2	H8	118.171	P2	B1	H3	103.975
P2	B1	H4	103.975	P2	B1	H5	103.975
H3	B1	H4	114.363	H3	B1	H5	114.363
H4	B1	H5	114.363	H6	P2	H7	99.537
H6	P2	H8	99.537	H7	P2	H8	99.537

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

using model chemistry: mPW1PW91/6-311G*

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	-0.602
2	P	0.124
3	H	0.057
4	H	0.057
5	H	0.057
6	H	0.103
7	H	0.103
8	H	0.103

	x	y	z	Total
	0.000	0.000	4.286	4.286
CHELPG
AIM
ESP

<r²>	51.099
(<r²>)^1/2	7.148

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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