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	hartrees
Energy at 0K	-369.808346
Energy at 298.15K	-369.814787
HF Energy	-369.808346
Nuclear repulsion energy	59.088954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2409	2378	51.38
2	A₁	2383	2352	36.20
3	A₁	1070	1056	6.13
4	A₁	1001	988	199.27
5	A₁	517	510	2.94
6	A₂	233	230	0.00
7	E	2463	2431	132.55
7	E	2463	2431	132.55
8	E	2416	2385	3.40
8	E	2416	2385	3.40
9	E	1125	1111	7.63
9	E	1125	1111	7.63
10	E	1103	1089	1.17
10	E	1103	1089	1.17
11	E	816	805	3.85
11	E	816	805	3.83
12	E	374	369	0.04
12	E	374	369	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.551
H3	0.000	-1.178	-1.669
H4	-1.020	0.589	-1.669
H5	1.020	0.589	-1.669
H6	0.000	1.244	1.220
H7	-1.077	-0.622	1.220
H8	1.077	-0.622	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9361	1.2118	1.2118	1.2118	2.8860	2.8860	2.8860
P2	1.9361		2.5135	2.5135	2.5135	1.4119	1.4119	1.4119
H3	1.2118	2.5135		2.0403	2.0403	3.7694	3.1325	3.1325
H4	1.2118	2.5135	2.0403		2.0403	3.1325	3.1325	3.7694
H5	1.2118	2.5135	2.0403	2.0403		3.1325	3.7694	3.1325
H6	2.8860	1.4119	3.7694	3.1325	3.1325		2.1545	2.1545
H7	2.8860	1.4119	3.1325	3.1325	3.7694	2.1545		2.1545
H8	2.8860	1.4119	3.1325	3.7694	3.1325	2.1545	2.1545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.239	B1	P2	H7	118.239
B1	P2	H8	118.239	P2	B1	H3	103.565
P2	B1	H4	103.565	P2	B1	H5	103.565
H3	B1	H4	114.675	H3	B1	H5	114.675
H4	B1	H5	114.676	H6	P2	H7	99.450
H6	P2	H8	99.450	H7	P2	H8	99.450

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

using model chemistry: B97D3/6-311+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	-0.615
2	P	0.297
3	H	0.054
4	H	0.054
5	H	0.054
6	H	0.052
7	H	0.052
8	H	0.052

	x	y	z	Total
	0.000	0.000	3.835	3.835
CHELPG
AIM
ESP

<r²>	51.141
(<r²>)^1/2	7.151

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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