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	hartrees
Energy at 0K	-369.559902
Energy at 298.15K	-369.566292
HF Energy	-369.559902
Nuclear repulsion energy	58.640453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2399	2384	24.52
2	A₁	2371	2356	60.41
3	A₁	1034	1028	11.14
4	A₁	959	953	166.92
5	A₁	550	547	4.90
6	A₂	235	234	0.00
7	E	2489	2474	102.78
7	E	2489	2474	102.78
8	E	2389	2374	11.64
8	E	2389	2374	11.64
9	E	1092	1085	4.73
9	E	1092	1085	4.74
10	E	1068	1061	1.42
10	E	1068	1061	1.42
11	E	792	788	3.71
11	E	792	788	3.71
12	E	357	355	0.00
12	E	357	355	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
P2	0.000	0.000	0.551
H3	0.000	-1.190	-1.675
H4	-1.030	0.595	-1.675
H5	1.030	0.595	-1.675
H6	0.000	1.261	1.235
H7	-1.092	-0.630	1.235
H8	1.092	-0.630	1.235

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9395	1.2236	1.2236	1.2236	2.9103	2.9103	2.9103
P2	1.9395		2.5235	2.5235	2.5235	1.4340	1.4340	1.4340
H3	1.2236	2.5235		2.0606	2.0606	3.8035	3.1572	3.1572
H4	1.2236	2.5235	2.0606		2.0606	3.1572	3.1572	3.8035
H5	1.2236	2.5235	2.0606	2.0606		3.1572	3.8035	3.1572
H6	2.9103	1.4340	3.8035	3.1572	3.1572		2.1834	2.1834
H7	2.9103	1.4340	3.1572	3.1572	3.8035	2.1834		2.1834
H8	2.9103	1.4340	3.1572	3.8035	3.1572	2.1834	2.1834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.474	B1	P2	H7	118.474
B1	P2	H8	118.474	P2	B1	H3	103.516
P2	B1	H4	103.516	P2	B1	H5	103.516
H3	B1	H4	114.713	H3	B1	H5	114.713
H4	B1	H5	114.713	H6	P2	H7	99.152
H6	P2	H8	99.152	H7	P2	H8	99.152

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

using model chemistry: PBEPBEultrafine/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	-2.446
2	P	-0.803
3	H	0.731
4	H	0.731
5	H	0.731
6	H	0.352
7	H	0.352
8	H	0.352

	x	y	z	Total
	0.000	0.000	3.870	3.870
CHELPG
AIM
ESP

<r²>	51.654
(<r²>)^1/2	7.187

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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