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	hartrees
Energy at 0K	-369.789301
Energy at 298.15K	-369.795822
HF Energy	-369.789301
Nuclear repulsion energy	59.050108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2498	2389	38.10
2	A₁	2441	2335	47.70
3	A₁	1108	1060	7.04
4	A₁	1034	989	214.92
5	A₁	525	503	0.98
6	A₂	228	218	0.00
7	E	2529	2419	150.97
7	E	2529	2419	151.05
8	E	2503	2394	0.29
8	E	2503	2394	0.30
9	E	1159	1108	10.17
9	E	1159	1108	10.16
10	E	1145	1095	1.43
10	E	1145	1095	1.44
11	E	849	812	2.22
11	E	849	812	2.20
12	E	390	373	1.15
12	E	390	373	1.14

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
P2	0.000	0.000	0.556
H3	0.000	-1.174	-1.677
H4	-1.016	0.587	-1.677
H5	1.016	0.587	-1.677
H6	0.000	1.245	1.211
H7	-1.078	-0.622	1.211
H8	1.078	-0.622	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9449	1.2085	1.2085	1.2085	2.8823	2.8823	2.8823
P2	1.9449		2.5226	2.5226	2.5226	1.4065	1.4065	1.4065
H3	1.2085	2.5226		2.0330	2.0330	3.7667	3.1312	3.1312
H4	1.2085	2.5226	2.0330		2.0330	3.1312	3.1312	3.7667
H5	1.2085	2.5226	2.0330	2.0330		3.1312	3.7667	3.1312
H6	2.8823	1.4065	3.7667	3.1312	3.1312		2.1563	2.1563
H7	2.8823	1.4065	3.1312	3.1312	3.7667	2.1563		2.1563
H8	2.8823	1.4065	3.1312	3.7667	3.1312	2.1563	2.1563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.737	B1	P2	H7	117.737
B1	P2	H8	117.737	P2	B1	H3	103.787
P2	B1	H4	103.787	P2	B1	H5	103.787
H3	B1	H4	114.507	H3	B1	H5	114.507
H4	B1	H5	114.507	H6	P2	H7	100.084
H6	P2	H8	100.084	H7	P2	H8	100.084

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

using model chemistry: wB97X-D/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	-0.366
2	P	0.362
3	H	-0.023
4	H	-0.023
5	H	-0.023
6	H	0.025
7	H	0.025
8	H	0.025

	x	y	z
x	5.802	0.000	0.000
y	0.000	5.803	-0.001
z	0.000	-0.001	7.844

<r²>	51.423
(<r²>)^1/2	7.171

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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