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	hartrees
Energy at 0K	-369.596216
Energy at 298.15K	-369.602725
HF Energy	-369.596216
Nuclear repulsion energy	59.312268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2484	2378	28.81
2	A₁	2476	2369	37.77
3	A₁	1092	1045	6.26
4	A₁	1020	976	179.46
5	A₁	558	534	4.92
6	A₂	248	237	0.00
7	E	2568	2457	98.72
7	E	2568	2457	98.73
8	E	2495	2388	11.92
8	E	2495	2388	11.92
9	E	1148	1099	6.57
9	E	1148	1099	6.57
10	E	1129	1080	2.57
10	E	1129	1080	2.57
11	E	832	796	5.32
11	E	832	796	5.32
12	E	374	358	0.01
12	E	374	358	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.377
P2	0.000	0.000	0.547
H3	0.000	-1.176	-1.659
H4	-1.018	0.588	-1.659
H5	1.018	0.588	-1.659
H6	0.000	1.242	1.217
H7	-1.075	-0.621	1.217
H8	1.075	-0.621	1.217

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9239	1.2095	1.2095	1.2095	2.8757	2.8757	2.8757
P2	1.9239		2.5004	2.5003	2.5003	1.4108	1.4108	1.4108
H3	1.2095	2.5004		2.0369	2.0369	3.7576	3.1207	3.1207
H4	1.2095	2.5003	2.0369		2.0369	3.1207	3.1207	3.7576
H5	1.2095	2.5003	2.0369	2.0369		3.1207	3.7576	3.1207
H6	2.8757	1.4108	3.7576	3.1207	3.1207		2.1505	2.1505
H7	2.8757	1.4108	3.1207	3.1207	3.7576	2.1505		2.1505
H8	2.8757	1.4108	3.1207	3.7576	3.1207	2.1505	2.1505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.354	B1	P2	H7	118.354
B1	P2	H8	118.354	P2	B1	H3	103.513
P2	B1	H4	103.513	P2	B1	H5	103.513
H3	B1	H4	114.714	H3	B1	H5	114.714
H4	B1	H5	114.714	H6	P2	H7	99.305
H6	P2	H8	99.305	H7	P2	H8	99.305

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.210
2	P	-0.071
3	H	-0.027
4	H	-0.027
5	H	-0.027
6	H	0.120
7	H	0.120
8	H	0.120

	x	y	z
x	5.302	0.000	0.000
y	0.000	5.302	-0.000
z	0.000	-0.000	7.406

<r²>	50.374
(<r²>)^1/2	7.097

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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