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	hartrees
Energy at 0K	-369.607128
Energy at 298.15K	-369.613613
HF Energy	-369.607128
Nuclear repulsion energy	58.914912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2467	2467	40.98
2	A₁	2450	2450	34.80
3	A₁	1075	1075	18.62
4	A₁	994	994	169.72
5	A₁	555	555	3.70
6	A₂	236	236	0.00
7	E	2543	2543	120.60
7	E	2543	2543	120.60
8	E	2482	2482	5.15
8	E	2482	2482	5.15
9	E	1132	1132	5.83
9	E	1132	1132	5.83
10	E	1112	1112	1.36
10	E	1112	1112	1.36
11	E	822	822	3.66
11	E	822	822	3.66
12	E	372	372	0.03
12	E	372	372	0.03

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	-1.024	0.591	-1.670
H5	1.024	0.591	-1.670
H6	0.000	1.255	1.220
H7	-1.086	-0.627	1.220
H8	1.086	-0.627	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9364	1.2166	1.2166	1.2166	2.8915	2.8915	2.8915
P2	1.9364		2.5167	2.5167	2.5167	1.4217	1.4217	1.4217
H3	1.2166	2.5167		2.0486	2.0486	3.7807	3.1372	3.1372
H4	1.2166	2.5167	2.0486		2.0486	3.1372	3.1372	3.7807
H5	1.2166	2.5167	2.0486	2.0486		3.1372	3.7807	3.1372
H6	2.8915	1.4217	3.7807	3.1372	3.1372		2.1730	2.1730
H7	2.8915	1.4217	3.1372	3.1372	3.7807	2.1730		2.1730
H8	2.8915	1.4217	3.1372	3.7807	3.1372	2.1730	2.1730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.061	B1	P2	H7	118.061
B1	P2	H8	118.061	P2	B1	H3	103.551
P2	B1	H4	103.551	P2	B1	H5	103.551
H3	B1	H4	114.687	H3	B1	H5	114.687
H4	B1	H5	114.687	H6	P2	H7	99.676
H6	P2	H8	99.676	H7	P2	H8	99.676

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

using model chemistry: PBE1PBE/daug-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	-1.814
2	P	-1.081
3	H	0.521
4	H	0.521
5	H	0.521
6	H	0.444
7	H	0.444
8	H	0.444

	x	y	z	Total
	0.000	0.000	4.050	4.050
CHELPG
AIM
ESP

<r²>	51.274
(<r²>)^1/2	7.161

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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