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	hartrees
Energy at 0K	-369.589966
Energy at 298.15K
HF Energy	-369.589966
Nuclear repulsion energy	59.298594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2410	2392	21.83
2	A₁	2387	2369	49.41
3	A₁	1048	1041	0.06
4	A₁	981	974	171.98
5	A₁	566	561	8.40
6	A₂	244	243	0.00
7	E	2491	2473	87.33
7	E	2491	2473	87.33
8	E	2397	2379	12.46
8	E	2397	2379	12.47
9	E	1104	1096	4.92
9	E	1104	1096	4.92
10	E	1085	1077	1.42
10	E	1085	1077	1.42
11	E	801	795	4.84
11	E	801	795	4.84
12	E	370	367	0.02
12	E	370	367	0.02

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.370
P2	0.000	0.000	0.544
H3	0.000	-1.179	-1.659
H4	-1.021	0.589	-1.659
H5	1.021	0.589	-1.659
H6	0.000	1.247	1.221
H7	-1.080	-0.624	1.221
H8	1.080	-0.624	1.221

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9138	1.2137	1.2137	1.2137	2.8756	2.8756	2.8756
P2	1.9138		2.4986	2.4986	2.4986	1.4191	1.4191	1.4191
H3	1.2137	2.4986		2.0416	2.0416	3.7658	3.1260	3.1260
H4	1.2137	2.4986	2.0416		2.0416	3.1260	3.1260	3.7658
H5	1.2137	2.4986	2.0416	2.0416		3.1260	3.7658	3.1260
H6	2.8756	1.4191	3.7658	3.1260	3.1260		2.1599	2.1599
H7	2.8756	1.4191	3.1260	3.1260	3.7658	2.1599		2.1599
H8	2.8756	1.4191	3.1260	3.7658	3.1260	2.1599	2.1599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.511	B1	P2	H7	118.511
B1	P2	H8	118.511	P2	B1	H3	103.790
P2	B1	H4	103.790	P2	B1	H5	103.790
H3	B1	H4	114.505	H3	B1	H5	114.505
H4	B1	H5	114.505	H6	P2	H7	99.105
H6	P2	H8	99.105	H7	P2	H8	99.105

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

using model chemistry: PBEPBE/cc-pV(T+d)Z

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	-0.412
2	P	0.240
3	H	0.015
4	H	0.015
5	H	0.015
6	H	0.043
7	H	0.043
8	H	0.043

	x	y	z	Total
	0.000	0.000	3.807	3.807
CHELPG
AIM
ESP

<r²>	50.703
(<r²>)^1/2	7.121

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

using model chemistry: PBEPBE/cc-pV(T+d)Z

States and conformations

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