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	hartrees
Energy at 0K	-369.606750
Energy at 298.15K	-369.613231
HF Energy	-369.606750
Nuclear repulsion energy	58.911129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2466	2372	39.57
2	A₁	2453	2359	35.85
3	A₁	1075	1034	19.19
4	A₁	993	955	168.63
5	A₁	556	535	3.75
6	A₂	238	228	0.00
7	E	2546	2449	119.48
7	E	2546	2449	119.49
8	E	2483	2387	5.28
8	E	2483	2387	5.29
9	E	1131	1087	5.96
9	E	1131	1087	5.97
10	E	1112	1069	1.28
10	E	1112	1069	1.28
11	E	822	790	3.64
11	E	822	790	3.64
12	E	371	356	0.04
12	E	371	356	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.385
P2	0.000	0.000	0.552
H3	0.000	-1.183	-1.670
H4	-1.025	0.592	-1.670
H5	1.025	0.592	-1.670
H6	0.000	1.255	1.220
H7	-1.087	-0.627	1.220
H8	1.087	-0.627	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9362	1.2173	1.2173	1.2173	2.8911	2.8911	2.8911
P2	1.9362		2.5169	2.5169	2.5169	1.4218	1.4218	1.4218
H3	1.2173	2.5169		2.0497	2.0497	3.7809	3.1369	3.1369
H4	1.2173	2.5169	2.0497		2.0497	3.1369	3.1369	3.7809
H5	1.2173	2.5169	2.0497	2.0497		3.1369	3.7809	3.1369
H6	2.8911	1.4218	3.7809	3.1369	3.1369		2.1736	2.1736
H7	2.8911	1.4218	3.1369	3.1369	3.7809	2.1736		2.1736
H8	2.8911	1.4218	3.1369	3.7809	3.1369	2.1736	2.1736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.037	B1	P2	H7	118.037
B1	P2	H8	118.037	P2	B1	H3	103.544
P2	B1	H4	103.544	P2	B1	H5	103.544
H3	B1	H4	114.691	H3	B1	H5	114.691
H4	B1	H5	114.691	H6	P2	H7	99.706
H6	P2	H8	99.706	H7	P2	H8	99.706

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-1.774
2	P	-0.925
3	H	0.532
4	H	0.532
5	H	0.532
6	H	0.367
7	H	0.367
8	H	0.367

	x	y	z	Total
	0.000	0.000	4.055	4.055
CHELPG
AIM
ESP

	x	y	z
x	6.455	0.000	0.000
y	0.000	6.456	-0.000
z	0.000	-0.000	8.752

<r²>	51.275
(<r²>)^1/2	7.161

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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