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	hartrees
Energy at 0K	-369.587246
Energy at 298.15K	-369.593679
HF Energy	-369.587246
Nuclear repulsion energy	59.125963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2409	2409	22.13
2	A₁	2386	2386	52.47
3	A₁	1046	1046	3.65
4	A₁	978	978	170.08
5	A₁	556	556	6.66
6	A₂	239	239	0.00
7	E	2491	2491	95.57
7	E	2491	2491	95.61
8	E	2397	2397	10.78
8	E	2397	2397	10.79
9	E	1103	1103	5.16
9	E	1103	1103	5.16
10	E	1083	1083	1.22
10	E	1083	1083	1.22
11	E	801	801	4.33
11	E	801	801	4.33
12	E	373	373	0.00
12	E	373	373	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.376
P2	0.000	0.000	0.547
H3	0.000	-1.179	-1.664
H4	-1.021	0.590	-1.664
H5	1.021	0.590	-1.664
H6	0.000	1.250	1.225
H7	-1.082	-0.625	1.225
H8	1.082	-0.625	1.225

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9229	1.2137	1.2137	1.2137	2.8857	2.8857	2.8857
P2	1.9229		2.5053	2.5053	2.5053	1.4220	1.4220	1.4220
H3	1.2137	2.5053		2.0424	2.0424	3.7741	3.1341	3.1341
H4	1.2137	2.5053	2.0424		2.0424	3.1341	3.1341	3.7741
H5	1.2137	2.5053	2.0424	2.0424		3.1341	3.7741	3.1341
H6	2.8857	1.4220	3.7741	3.1341	3.1341		2.1649	2.1649
H7	2.8857	1.4220	3.1341	3.1341	3.7741	2.1649		2.1649
H8	2.8857	1.4220	3.1341	3.7741	3.1341	2.1649	2.1649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.479	B1	P2	H7	118.479
B1	P2	H8	118.479	P2	B1	H3	103.703
P2	B1	H4	103.703	P2	B1	H5	103.703
H3	B1	H4	114.571	H3	B1	H5	114.571
H4	B1	H5	114.571	H6	P2	H7	99.145
H6	P2	H8	99.145	H7	P2	H8	99.145

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

using model chemistry: PBEPBE/daug-cc-pVTZ

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	1.006
2	P	0.594
3	H	-0.289
4	H	-0.289
5	H	-0.289
6	H	-0.244
7	H	-0.244
8	H	-0.244

<r²>	50.992
(<r²>)^1/2	7.141

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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