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	hartrees
Energy at 0K	-369.628959
Energy at 298.15K	-369.635537
HF Energy	-369.515870
Nuclear repulsion energy	59.072901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2495	2495	39.76
2	A₁	2465	2465	50.38
3	A₁	1126	1126	2.45
4	A₁	1054	1054	237.17
5	A₁	526	526	0.58
6	A₂	241	241	0.00
7	E	2545	2545	148.76
7	E	2545	2545	148.79
8	E	2502	2502	6.61
8	E	2502	2502	6.63
9	E	1176	1176	13.38
9	E	1176	1176	13.38
10	E	1157	1157	0.04
10	E	1157	1157	0.04
11	E	870	870	2.90
11	E	870	870	2.90
12	E	404	404	1.80
12	E	404	404	1.80

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.556
H3	0.000	-1.170	-1.681
H4	-1.013	0.585	-1.681
H5	1.013	0.585	-1.681
H6	0.000	1.243	1.213
H7	-1.076	-0.621	1.213
H8	1.076	-0.621	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9449	1.2061	1.2061	1.2061	2.8829	2.8829	2.8829
P2	1.9449		2.5245	2.5245	2.5245	1.4054	1.4054	1.4054
H3	1.2061	2.5245		2.0269	2.0269	3.7674	3.1354	3.1354
H4	1.2061	2.5245	2.0269		2.0269	3.1354	3.1354	3.7674
H5	1.2061	2.5245	2.0269	2.0269		3.1354	3.7674	3.1354
H6	2.8829	1.4054	3.7674	3.1354	3.1354		2.1524	2.1524
H7	2.8829	1.4054	3.1354	3.1354	3.7674	2.1524		2.1524
H8	2.8829	1.4054	3.1354	3.7674	3.1354	2.1524	2.1524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.843	B1	P2	H7	117.843
B1	P2	H8	117.843	P2	B1	H3	104.013
P2	B1	H4	104.013	P2	B1	H5	104.013
H3	B1	H4	114.334	H3	B1	H5	114.334
H4	B1	H5	114.334	H6	P2	H7	99.951
H6	P2	H8	99.951	H7	P2	H8	99.951

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

using model chemistry: B2PLYP=FULL/6-311G*

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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