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	hartrees
Energy at 0K	-12.847203
Energy at 298.15K	-12.853510
HF Energy	-12.847203
Nuclear repulsion energy	20.735386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2442	2442	53.16
2	A₁	2343	2343	71.62
3	A₁	1093	1093	55.18
4	A₁	992	992	162.42
5	A₁	444	444	9.55
6	A₂	172	172	0.00
7	E	2548	2548	212.98
7	E	2548	2548	214.30
8	E	2380	2380	55.08
8	E	2380	2380	55.04
9	E	1140	1140	10.86
9	E	1140	1140	11.03
10	E	1133	1133	0.54
10	E	1133	1133	0.50
11	E	847	847	0.02
11	E	847	847	0.02
12	E	377	377	0.60
12	E	377	377	0.66

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.484
P2	0.000	0.000	0.593
H3	0.000	-1.184	-1.759
H4	-1.025	0.592	-1.759
H5	1.025	0.592	-1.759
H6	0.000	1.267	1.267
H7	-1.097	-0.633	1.267
H8	1.097	-0.633	1.267

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0776	1.2156	1.2156	1.2156	3.0289	3.0289	3.0289
P2	2.0776		2.6336	2.6336	2.6336	1.4346	1.4346	1.4346
H3	1.2156	2.6336		2.0510	2.0510	3.8940	3.2655	3.2655
H4	1.2156	2.6336	2.0510		2.0510	3.2655	3.2655	3.8940
H5	1.2156	2.6336	2.0510	2.0510		3.2655	3.8940	3.2655
H6	3.0289	1.4346	3.8940	3.2655	3.2655		2.1939	2.1939
H7	3.0289	1.4346	3.2655	3.2655	3.8940	2.1939		2.1939
H8	3.0289	1.4346	3.2655	3.8940	3.2655	2.1939	2.1939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.006	B1	P2	H7	118.006
B1	P2	H8	118.006	P2	B1	H3	103.061
P2	B1	H4	103.061	P2	B1	H5	103.061
H3	B1	H4	115.049	H3	B1	H5	115.049
H4	B1	H5	115.049	H6	P2	H7	99.745
H6	P2	H8	99.745	H7	P2	H8	99.745

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

using model chemistry: wB97X-D/CEP-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	-0.481
2	P	0.130
3	H	0.084
4	H	0.084
5	H	0.084
6	H	0.034
7	H	0.034
8	H	0.034

	x	y	z	Total
	0.000	0.000	4.733	4.733
CHELPG
AIM
ESP

	x	y	z
x	4.347	0.000	0.000
y	0.000	4.339	-0.005
z	0.000	-0.005	7.055

<r²>	46.205
(<r²>)^1/2	6.797

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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