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	hartrees
Energy at 0K	-369.842597
Energy at 298.15K
HF Energy	-369.842597
Nuclear repulsion energy	59.260408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2461	0.22
2	A₁	2457	2457	75.78
3	A₁	1102	1102	9.07
4	A₁	1030	1030	206.94
5	A₁	523	523	2.63
6	A₂	239	239	0.00
7	E	2531	2531	119.83
7	E	2531	2531	119.83
8	E	2466	2466	9.21
8	E	2466	2466	9.21
9	E	1158	1158	6.90
9	E	1158	1158	6.90
10	E	1134	1134	2.99
10	E	1134	1134	2.99
11	E	839	839	4.36
11	E	839	839	4.36
12	E	386	386	0.27
12	E	386	386	0.27

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.382
P2	0.000	0.000	0.552
H3	0.000	-1.169	-1.669
H4	-1.013	0.585	-1.669
H5	1.013	0.585	-1.669
H6	0.000	1.241	1.213
H7	-1.074	-0.620	1.213
H8	1.074	-0.620	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9341	1.2040	1.2040	1.2040	2.8765	2.8765	2.8765
P2	1.9341		2.5101	2.5101	2.5101	1.4058	1.4058	1.4058
H3	1.2040	2.5101		2.0252	2.0252	3.7570	3.1246	3.1246
H4	1.2040	2.5101	2.0252		2.0252	3.1246	3.1246	3.7570
H5	1.2040	2.5101	2.0252	2.0252		3.1246	3.7570	3.1246
H6	2.8765	1.4058	3.7570	3.1246	3.1246		2.1489	2.1489
H7	2.8765	1.4058	3.1246	3.1246	3.7570	2.1489		2.1489
H8	2.8765	1.4058	3.1246	3.7570	3.1246	2.1489	2.1489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.051	B1	P2	H7	118.051
B1	P2	H8	118.051	P2	B1	H3	103.793
P2	B1	H4	103.793	P2	B1	H5	103.793
H3	B1	H4	114.502	H3	B1	H5	114.502
H4	B1	H5	114.503	H6	P2	H7	99.688
H6	P2	H8	99.688	H7	P2	H8	99.688

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

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

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	-0.385
2	P	0.252
3	H	0.007
4	H	0.007
5	H	0.007
6	H	0.038
7	H	0.038
8	H	0.038

	x	y	z	Total
	0.000	0.000	4.009	4.009
CHELPG
AIM
ESP

<r²>	51.053
(<r²>)^1/2	7.145

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

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

States and conformations

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