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	hartrees
Energy at 0K	-369.758331
Energy at 298.15K	-369.764839
HF Energy	-369.758331
Nuclear repulsion energy	59.399139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2515	2515	32.27
2	A₁	2478	2478	34.27
3	A₁	1102	1102	10.71
4	A₁	1026	1026	206.61
5	A₁	527	527	1.10
6	A₂	252	252	0.00
7	E	2596	2596	108.46
7	E	2596	2596	109.49
8	E	2488	2488	10.09
8	E	2488	2488	10.42
9	E	1165	1165	6.58
9	E	1165	1165	6.60
10	E	1147	1147	2.75
10	E	1147	1147	2.73
11	E	839	839	4.13
11	E	838	838	3.99
12	E	374	374	0.19
12	E	373	373	0.19

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.382
P2	0.000	0.000	0.551
H3	0.000	-1.170	-1.658
H4	-1.013	0.585	-1.658
H5	1.013	0.585	-1.658
H6	0.000	1.237	1.209
H7	-1.071	-0.618	1.209
H8	1.071	-0.618	1.209

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9328	1.2018	1.2018	1.2018	2.8709	2.8709	2.8709
P2	1.9328		2.4996	2.4996	2.4996	1.4008	1.4008	1.4008
H3	1.2018	2.4996		2.0258	2.0258	3.7430	3.1098	3.1098
H4	1.2018	2.4996	2.0258		2.0258	3.1098	3.1098	3.7430
H5	1.2018	2.4996	2.0258	2.0258		3.1098	3.7430	3.1098
H6	2.8709	1.4008	3.7430	3.1098	3.1098		2.1420	2.1420
H7	2.8709	1.4008	3.1098	3.1098	3.7430	2.1420		2.1420
H8	2.8709	1.4008	3.1098	3.7430	3.1098	2.1420	2.1420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.016	B1	P2	H7	118.016
B1	P2	H8	118.016	P2	B1	H3	103.286
P2	B1	H4	103.286	P2	B1	H5	103.286
H3	B1	H4	114.884	H3	B1	H5	114.884
H4	B1	H5	114.884	H6	P2	H7	99.732
H6	P2	H8	99.732	H7	P2	H8	99.732

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

using model chemistry: M06-2X/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	-0.441
2	P	0.166
3	H	0.022
4	H	0.022
5	H	0.022
6	H	0.070
7	H	0.070
8	H	0.070

	x	y	z	Total
	0.000	0.000	3.984	3.984
CHELPG
AIM
ESP

	x	y	z
x	5.848	0.000	0.000
y	0.000	5.844	-0.009
z	0.000	-0.009	8.063

<r²>	50.755
(<r²>)^1/2	7.124

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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