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	hartrees
Energy at 0K	-369.842718
Energy at 298.15K	-369.849218
HF Energy	-369.842718
Nuclear repulsion energy	59.295750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2483	2483	35.23
2	A₁	2461	2461	38.71
3	A₁	1104	1104	5.11
4	A₁	1031	1031	208.03
5	A₁	534	534	3.64
6	A₂	241	241	0.00
7	E	2538	2538	129.22
7	E	2538	2538	129.23
8	E	2489	2489	4.28
8	E	2489	2489	4.29
9	E	1165	1165	7.79
9	E	1165	1165	7.79
10	E	1142	1142	2.70
10	E	1142	1142	2.71
11	E	839	839	3.66
11	E	839	839	3.66
12	E	374	374	0.11
12	E	374	374	0.11

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.381
P2	0.000	0.000	0.551
H3	0.000	-1.172	-1.665
H4	-1.015	0.586	-1.665
H5	1.015	0.586	-1.665
H6	0.000	1.240	1.212
H7	-1.074	-0.620	1.212
H8	1.074	-0.620	1.212

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9314	1.2065	1.2065	1.2065	2.8739	2.8739	2.8739
P2	1.9314		2.5073	2.5073	2.5073	1.4051	1.4051	1.4051
H3	1.2065	2.5073		2.0307	2.0307	3.7549	3.1207	3.1207
H4	1.2065	2.5073	2.0307		2.0307	3.1207	3.1207	3.7549
H5	1.2065	2.5073	2.0307	2.0307		3.1207	3.7549	3.1207
H6	2.8739	1.4051	3.7549	3.1207	3.1207		2.1473	2.1473
H7	2.8739	1.4051	3.1207	3.1207	3.7549	2.1473		2.1473
H8	2.8739	1.4051	3.1207	3.7549	3.1207	2.1473	2.1473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.077	B1	P2	H7	118.077
B1	P2	H8	118.077	P2	B1	H3	103.657
P2	B1	H4	103.657	P2	B1	H5	103.657
H3	B1	H4	114.606	H3	B1	H5	114.606
H4	B1	H5	114.606	H6	P2	H7	99.655
H6	P2	H8	99.655	H7	P2	H8	99.655

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.233
2	P	0.250
3	H	-0.032
4	H	-0.032
5	H	-0.032
6	H	0.026
7	H	0.026
8	H	0.026

	x	y	z
x	5.946	0.000	0.000
y	0.000	5.947	-0.000
z	0.000	-0.000	8.220

<r²>	50.790
(<r²>)^1/2	7.127

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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