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	hartrees
Energy at 0K	-369.801776
Energy at 298.15K	-369.808307
HF Energy	-369.801776
Nuclear repulsion energy	59.201236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2497	2387	31.36
2	A₁	2450	2342	43.52
3	A₁	1105	1056	17.25
4	A₁	1026	981	191.49
5	A₁	531	508	2.06
6	A₂	232	222	0.00
7	E	2536	2424	132.96
7	E	2536	2424	133.02
8	E	2504	2393	0.26
8	E	2504	2393	0.27
9	E	1162	1111	5.87
9	E	1162	1111	5.88
10	E	1142	1092	2.94
10	E	1142	1092	2.96
11	E	842	805	3.51
11	E	842	805	3.49
12	E	391	373	0.20
12	E	391	373	0.20

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.384
P2	0.000	0.000	0.553
H3	0.000	-1.172	-1.669
H4	-1.015	0.586	-1.669
H5	1.015	0.586	-1.669
H6	0.000	1.243	1.209
H7	-1.077	-0.622	1.209
H8	1.077	-0.622	1.209

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9375	1.2067	1.2067	1.2067	2.8756	2.8756	2.8756
P2	1.9375		2.5131	2.5131	2.5131	1.4054	1.4054	1.4054
H3	1.2067	2.5131		2.0307	2.0307	3.7577	3.1221	3.1221
H4	1.2067	2.5131	2.0307		2.0307	3.1221	3.1221	3.7577
H5	1.2067	2.5131	2.0307	2.0307		3.1221	3.7577	3.1221
H6	2.8756	1.4054	3.7577	3.1221	3.1221		2.1532	2.1532
H7	2.8756	1.4054	3.1221	3.1221	3.7577	2.1532		2.1532
H8	2.8756	1.4054	3.1221	3.7577	3.1221	2.1532	2.1532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.804	B1	P2	H7	117.804
B1	P2	H8	117.804	P2	B1	H3	103.679
P2	B1	H4	103.679	P2	B1	H5	103.679
H3	B1	H4	114.590	H3	B1	H5	114.590
H4	B1	H5	114.590	H6	P2	H7	100.000
H6	P2	H8	100.000	H7	P2	H8	100.000

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

using model chemistry: wB97X-D/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	-0.482
2	P	0.171
3	H	0.029
4	H	0.029
5	H	0.029
6	H	0.075
7	H	0.075
8	H	0.075

	x	y	z	Total
	0.000	0.000	4.178	4.178
CHELPG
AIM
ESP

	x	y	z
x	6.006	0.000	0.000
y	0.000	6.007	-0.001
z	0.000	-0.001	8.031

<r²>	50.985
(<r²>)^1/2	7.140

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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