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	hartrees
Energy at 0K	-369.618664
Energy at 298.15K	-369.625197
HF Energy	-369.618664
Nuclear repulsion energy	59.143383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2475	2375	33.13
2	A₁	2463	2364	39.86
3	A₁	1087	1043	3.90
4	A₁	1014	973	191.19
5	A₁	550	528	4.48
6	A₂	247	237	0.00
7	E	2551	2448	117.09
7	E	2551	2448	117.10
8	E	2486	2386	9.44
8	E	2486	2386	9.44
9	E	1142	1096	5.57
9	E	1142	1096	5.57
10	E	1127	1082	2.22
10	E	1127	1082	2.22
11	E	836	803	2.75
11	E	836	803	2.75
12	E	385	370	0.23
12	E	385	370	0.23

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.381
P2	0.000	0.000	0.550
H3	0.000	-1.174	-1.668
H4	-1.017	0.587	-1.668
H5	1.017	0.587	-1.668
H6	0.000	1.248	1.217
H7	-1.081	-0.624	1.217
H8	1.081	-0.624	1.217

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9310	1.2089	1.2089	1.2089	2.8815	2.8815	2.8815
P2	1.9310		2.5100	2.5100	2.5100	1.4148	1.4148	1.4148
H3	1.2089	2.5100		2.0339	2.0339	3.7668	3.1291	3.1291
H4	1.2089	2.5100	2.0339		2.0339	3.1291	3.1291	3.7668
H5	1.2089	2.5100	2.0339	2.0339		3.1291	3.7668	3.1291
H6	2.8815	1.4148	3.7668	3.1291	3.1291		2.1619	2.1619
H7	2.8815	1.4148	3.1291	3.1291	3.7668	2.1619		2.1619
H8	2.8815	1.4148	3.1291	3.7668	3.1291	2.1619	2.1619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.089	B1	P2	H7	118.089
B1	P2	H8	118.089	P2	B1	H3	103.750
P2	B1	H4	103.750	P2	B1	H5	103.750
H3	B1	H4	114.536	H3	B1	H5	114.536
H4	B1	H5	114.536	H6	P2	H7	99.640
H6	P2	H8	99.640	H7	P2	H8	99.640

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

using model chemistry: PBE1PBE/TZVP

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	-0.366
2	P	0.216
3	H	-0.005
4	H	-0.005
5	H	-0.005
6	H	0.055
7	H	0.055
8	H	0.055

<r²>	51.059
(<r²>)^1/2	7.146

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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