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	hartrees
Energy at 0K	-369.551299
Energy at 298.15K	-369.557769
HF Energy	-369.551299
Nuclear repulsion energy	57.892328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2487	2379	36.98
2	A₁	2394	2290	66.63
3	A₁	1111	1063	66.01
4	A₁	998	955	123.11
5	A₁	486	465	0.61
6	A₂	217	207	0.00
7	E	2580	2468	135.77
7	E	2580	2468	135.80
8	E	2422	2317	38.10
8	E	2422	2317	38.09
9	E	1163	1112	2.60
9	E	1163	1112	2.60
10	E	1124	1076	7.58
10	E	1124	1076	7.58
11	E	865	828	0.50
11	E	865	828	0.50
12	E	397	379	0.00
12	E	397	379	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.430
P2	0.000	0.000	0.573
H3	0.000	-1.174	-1.720
H4	-1.017	0.587	-1.720
H5	1.017	0.587	-1.720
H6	0.000	1.265	1.237
H7	-1.095	-0.632	1.237
H8	1.095	-0.632	1.237

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0033	1.2094	1.2094	1.2094	2.9515	2.9515	2.9515
P2	2.0033		2.5765	2.5765	2.5765	1.4282	1.4282	1.4282
H3	1.2094	2.5765		2.0335	2.0335	3.8329	3.1994	3.1994
H4	1.2094	2.5765	2.0335		2.0335	3.1994	3.1994	3.8329
H5	1.2094	2.5765	2.0335	2.0335		3.1994	3.8329	3.1994
H6	2.9515	1.4282	3.8329	3.1994	3.1994		2.1905	2.1905
H7	2.9515	1.4282	3.1994	3.1994	3.8329	2.1905		2.1905
H8	2.9515	1.4282	3.1994	3.8329	3.1994	2.1905	2.1905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.681	B1	P2	H7	117.681
B1	P2	H8	117.681	P2	B1	H3	103.882
P2	B1	H4	103.882	P2	B1	H5	103.882
H3	B1	H4	114.435	H3	B1	H5	114.435
H4	B1	H5	114.435	H6	P2	H7	100.154
H6	P2	H8	100.154	H7	P2	H8	100.154

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

using model chemistry: HSEh1PBE/6-31G

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	-0.214
2	P	0.191
3	H	-0.032
4	H	-0.032
5	H	-0.032
6	H	0.040
7	H	0.040
8	H	0.040

<r²>	53.019
(<r²>)^1/2	7.281

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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