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	hartrees
Energy at 0K	-369.841943
Energy at 298.15K	-369.848444
HF Energy	-369.841943
Nuclear repulsion energy	59.285421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2483	2483	36.04
2	A₁	2461	2461	37.71
3	A₁	1103	1103	9.37
4	A₁	1028	1028	200.96
5	A₁	532	532	3.21
6	A₂	241	241	0.00
7	E	2536	2536	129.04
7	E	2536	2536	129.06
8	E	2489	2489	3.18
8	E	2489	2489	3.19
9	E	1166	1166	7.39
9	E	1166	1166	7.39
10	E	1142	1142	2.68
10	E	1142	1142	2.68
11	E	839	839	3.82
11	E	839	839	3.83
12	E	373	373	0.09
12	E	373	373	0.10

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.382
P2	0.000	0.000	0.551
H3	0.000	-1.172	-1.665
H4	-1.015	0.586	-1.665
H5	1.015	0.586	-1.665
H6	0.000	1.239	1.212
H7	-1.073	-0.620	1.212
H8	1.073	-0.620	1.212

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9334	1.2054	1.2054	1.2054	2.8752	2.8752	2.8752
P2	1.9334		2.5074	2.5074	2.5074	1.4047	1.4047	1.4047
H3	1.2054	2.5074		2.0293	2.0293	3.7543	3.1207	3.1207
H4	1.2054	2.5074	2.0293		2.0293	3.1207	3.1207	3.7543
H5	1.2054	2.5074	2.0293	2.0293		3.1207	3.7543	3.1207
H6	2.8752	1.4047	3.7543	3.1207	3.1207		2.1468	2.1468
H7	2.8752	1.4047	3.1207	3.1207	3.7543	2.1468		2.1468
H8	2.8752	1.4047	3.1207	3.7543	3.1207	2.1468	2.1468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.069	B1	P2	H7	118.069
B1	P2	H8	118.069	P2	B1	H3	103.601
P2	B1	H4	103.601	P2	B1	H5	103.601
H3	B1	H4	114.649	H3	B1	H5	114.649
H4	B1	H5	114.649	H6	P2	H7	99.665
H6	P2	H8	99.665	H7	P2	H8	99.665

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.555
2	P	0.335
3	H	0.038
4	H	0.038
5	H	0.038
6	H	0.035
7	H	0.035
8	H	0.035

	x	y	z	Total
	0.000	0.000	3.923	3.923
CHELPG
AIM
ESP

<r²>	50.834
(<r²>)^1/2	7.130

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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