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	hartrees
Energy at 0K	-367.996110
Energy at 298.15K	-368.002651
HF Energy	-367.996110
Nuclear repulsion energy	58.922903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2515	2419	31.36
2	A₁	2501	2406	34.69
3	A₁	1110	1068	1.83
4	A₁	1055	1015	186.86
5	A₁	510	490	0.49
6	A₂	231	223	0.00
7	E	2586	2487	91.71
7	E	2586	2487	91.72
8	E	2519	2423	16.40
8	E	2519	2423	16.40
9	E	1172	1127	8.65
9	E	1172	1127	8.65
10	E	1162	1118	2.75
10	E	1162	1118	2.75
11	E	862	830	2.19
11	E	862	830	2.19
12	E	404	388	0.75
12	E	404	388	0.75

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.391
P2	0.000	0.000	0.558
H3	0.000	-1.171	-1.692
H4	-1.014	0.585	-1.692
H5	1.014	0.585	-1.692
H6	0.000	1.241	1.223
H7	-1.075	-0.621	1.223
H8	1.075	-0.621	1.223

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9488	1.2087	1.2087	1.2087	2.8937	2.8937	2.8937
P2	1.9488		2.5360	2.5360	2.5360	1.4083	1.4083	1.4083
H3	1.2087	2.5360		2.0276	2.0276	3.7834	3.1551	3.1551
H4	1.2087	2.5360	2.0276		2.0276	3.1551	3.1551	3.7834
H5	1.2087	2.5360	2.0276	2.0276		3.1551	3.7834	3.1551
H6	2.8937	1.4083	3.7834	3.1551	3.1551		2.1499	2.1499
H7	2.8937	1.4083	3.1551	3.1551	3.7834	2.1499		2.1499
H8	2.8937	1.4083	3.1551	3.7834	3.1551	2.1499	2.1499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.190	B1	P2	H7	118.190
B1	P2	H8	118.190	P2	B1	H3	104.415
P2	B1	H4	104.415	P2	B1	H5	104.415
H3	B1	H4	114.019	H3	B1	H5	114.019
H4	B1	H5	114.019	H6	P2	H7	99.512
H6	P2	H8	99.512	H7	P2	H8	99.512

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

using model chemistry: B3LYP/3-21G*

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	-0.444
2	P	0.116
3	H	0.031
4	H	0.031
5	H	0.031
6	H	0.079
7	H	0.079
8	H	0.079

	x	y	z	Total
	0.000	0.000	4.217	4.217
CHELPG
AIM
ESP

<r²>	51.558
(<r²>)^1/2	7.180

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

using model chemistry: B3LYP/3-21G*

States and conformations

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