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	hartrees
Energy at 0K	-369.801129
Energy at 298.15K	-369.807667
HF Energy	-369.801129
Nuclear repulsion energy	59.379132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2515	2402	32.37
2	A₁	2448	2339	41.11
3	A₁	1106	1056	8.92
4	A₁	1032	986	195.94
5	A₁	541	517	3.38
6	A₂	238	228	0.00
7	E	2538	2425	125.61
7	E	2538	2425	125.69
8	E	2516	2404	7.99
8	E	2516	2404	8.03
9	E	1160	1108	7.18
9	E	1160	1108	7.18
10	E	1144	1093	1.72
10	E	1144	1093	1.70
11	E	842	805	4.09
11	E	842	804	4.07
12	E	391	374	0.18
12	E	391	374	0.18

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.377
P2	0.000	0.000	0.551
H3	0.000	-1.173	-1.664
H4	-1.016	0.586	-1.664
H5	1.016	0.586	-1.664
H6	0.000	1.241	1.205
H7	-1.075	-0.620	1.205
H8	1.075	-0.620	1.205

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9272	1.2075	1.2075	1.2075	2.8644	2.8644	2.8644
P2	1.9272		2.5061	2.5061	2.5061	1.4029	1.4029	1.4029
H3	1.2075	2.5061		2.0313	2.0313	3.7494	3.1133	3.1133
H4	1.2075	2.5061	2.0313		2.0313	3.1133	3.1133	3.7494
H5	1.2075	2.5061	2.0313	2.0313		3.1133	3.7494	3.1133
H6	2.8644	1.4029	3.7494	3.1133	3.1133		2.1491	2.1491
H7	2.8644	1.4029	3.1133	3.1133	3.7494	2.1491		2.1491
H8	2.8644	1.4029	3.1133	3.7494	3.1133	2.1491	2.1491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.814	B1	P2	H7	117.814
B1	P2	H8	117.814	P2	B1	H3	103.777
P2	B1	H4	103.777	P2	B1	H5	103.777
H3	B1	H4	114.515	H3	B1	H5	114.515
H4	B1	H5	114.515	H6	P2	H7	99.987
H6	P2	H8	99.987	H7	P2	H8	99.987

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

using model chemistry: wB97X-D/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	-0.398
2	P	0.133
3	H	0.015
4	H	0.015
5	H	0.015
6	H	0.074
7	H	0.074
8	H	0.074

	x	y	z	Total
	0.000	0.000	4.136	4.136
CHELPG
AIM
ESP

	x	y	z
x	5.956	0.000	0.000
y	0.000	5.957	-0.000
z	0.000	-0.000	8.063

<r²>	50.714
(<r²>)^1/2	7.121

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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