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	hartrees
Energy at 0K	-369.705222
Energy at 298.15K	-369.711566
HF Energy	-369.705222
Nuclear repulsion energy	57.636765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2468	2468	37.98
2	A₁	2438	2438	44.28
3	A₁	1104	1104	40.51
4	A₁	1007	1007	121.39
5	A₁	457	457	4.73
6	A₂	174	174	0.00
7	E	2573	2573	152.49
7	E	2573	2573	152.81
8	E	2452	2452	16.43
8	E	2452	2452	16.50
9	E	1161	1161	7.57
9	E	1161	1161	7.56
10	E	1125	1125	0.07
10	E	1125	1125	0.07
11	E	858	858	0.61
11	E	858	858	0.60
12	E	383	383	0.43
12	E	383	383	0.42

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.448
P2	0.000	0.000	0.584
H3	0.000	-1.174	-1.738
H4	-1.017	0.587	-1.738
H5	1.017	0.587	-1.738
H6	0.000	1.259	1.234
H7	-1.091	-0.630	1.234
H8	1.091	-0.630	1.234

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0322	1.2094	1.2094	1.2094	2.9631	2.9631	2.9631
P2	2.0322		2.6022	2.6022	2.6022	1.4171	1.4171	1.4171
H3	1.2094	2.6022		2.0337	2.0337	3.8413	3.2125	3.2125
H4	1.2094	2.6022	2.0337		2.0337	3.2125	3.2125	3.8413
H5	1.2094	2.6022	2.0337	2.0337		3.2125	3.8413	3.2125
H6	2.9631	1.4171	3.8413	3.2125	3.2125		2.1811	2.1811
H7	2.9631	1.4171	3.2125	3.2125	3.8413	2.1811		2.1811
H8	2.9631	1.4171	3.2125	3.8413	3.2125	2.1811	2.1811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.303	B1	P2	H7	117.303
B1	P2	H8	117.303	P2	B1	H3	103.874
P2	B1	H4	103.874	P2	B1	H5	103.874
H3	B1	H4	114.441	H3	B1	H5	114.441
H4	B1	H5	114.441	H6	P2	H7	100.626
H6	P2	H8	100.626	H7	P2	H8	100.626

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

using model chemistry: wB97X-D/SDD

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	-0.648
2	P	0.197
3	H	0.098
4	H	0.098
5	H	0.098
6	H	0.052
7	H	0.052
8	H	0.052

	x	y	z	Total
	0.000	0.000	4.883	4.883
CHELPG
AIM
ESP

<r²>	53.682
(<r²>)^1/2	7.327

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

using model chemistry: wB97X-D/SDD

States and conformations

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