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	hartrees
Energy at 0K	-369.573792
Energy at 298.15K	-369.580255
HF Energy	-369.573792
Nuclear repulsion energy	58.913951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2413	2386	25.60
2	A₁	2383	2356	54.82
3	A₁	1048	1037	0.28
4	A₁	981	970	180.05
5	A₁	548	542	6.37
6	A₂	247	244	0.00
7	E	2498	2470	97.81
7	E	2498	2470	97.82
8	E	2395	2368	17.48
8	E	2395	2368	17.49
9	E	1104	1092	4.29
9	E	1104	1092	4.29
10	E	1087	1075	1.88
10	E	1087	1075	1.88
11	E	808	799	2.85
11	E	808	799	2.85
12	E	375	371	0.01
12	E	375	371	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.549
H3	0.000	-1.180	-1.672
H4	-1.022	0.590	-1.672
H5	1.022	0.590	-1.672
H6	0.000	1.253	1.230
H7	-1.085	-0.627	1.230
H8	1.085	-0.627	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9322	1.2147	1.2147	1.2147	2.8980	2.8980	2.8980
P2	1.9322		2.5150	2.5150	2.5150	1.4263	1.4263	1.4263
H3	1.2147	2.5150		2.0436	2.0436	3.7870	3.1472	3.1472
H4	1.2147	2.5150	2.0436		2.0436	3.1472	3.1472	3.7870
H5	1.2147	2.5150	2.0436	2.0436		3.1472	3.7870	3.1472
H6	2.8980	1.4263	3.7870	3.1472	3.1472		2.1709	2.1709
H7	2.8980	1.4263	3.1472	3.1472	3.7870	2.1709		2.1709
H8	2.8980	1.4263	3.1472	3.7870	3.1472	2.1709	2.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.508	B1	P2	H7	118.508
B1	P2	H8	118.508	P2	B1	H3	103.755
P2	B1	H4	103.755	P2	B1	H5	103.755
H3	B1	H4	114.532	H3	B1	H5	114.532
H4	B1	H5	114.532	H6	P2	H7	99.108
H6	P2	H8	99.108	H7	P2	H8	99.108

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

using model chemistry: PBEPBE/TZVP

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	-0.384
2	P	0.178
3	H	0.008
4	H	0.008
5	H	0.008
6	H	0.061
7	H	0.061
8	H	0.061

	x	y	z	Total
	0.000	0.000	4.062	4.062
CHELPG
AIM
ESP

<r²>	51.349
(<r²>)^1/2	7.166

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

using model chemistry: PBEPBE/TZVP

States and conformations

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