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	hartrees
Energy at 0K	-34.894128
Energy at 298.15K	-34.900521
HF Energy	-34.894128
Nuclear repulsion energy	27.235588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2469	2469	43.85
2	A₁	2393	2393	40.59
3	A₁	1105	1105	29.96
4	A₁	1018	1018	145.28
5	A₁	460	460	5.20
6	A₂	173	173	0.00
7	E	2573	2573	146.72
7	E	2573	2573	147.01
8	E	2416	2416	19.27
8	E	2416	2416	19.02
9	E	1160	1160	9.69
9	E	1160	1160	9.62
10	E	1130	1130	0.00
10	E	1130	1130	0.00
11	E	858	858	0.92
11	E	858	858	0.91
12	E	407	407	0.24
12	E	407	407	0.26

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.455
P2	0.000	0.000	0.586
H3	0.000	-1.174	-1.745
H4	-1.017	0.587	-1.745
H5	1.017	0.587	-1.745
H6	0.000	1.262	1.241
H7	-1.093	-0.631	1.241
H8	1.093	-0.631	1.241

	B1	P2	H3	H4	H5	H6	H7	H8
B1		2.0412	1.2094	1.2094	1.2094	2.9774	2.9774	2.9774
P2	2.0412		2.6096	2.6096	2.6096	1.4224	1.4224	1.4224
H3	1.2094	2.6096		2.0339	2.0339	3.8539	3.2257	3.2257
H4	1.2094	2.6096	2.0339		2.0339	3.2257	3.2257	3.8539
H5	1.2094	2.6096	2.0339	2.0339		3.2257	3.8539	3.2257
H6	2.9774	1.4224	3.8539	3.2257	3.2257		2.1866	2.1866
H7	2.9774	1.4224	3.2257	3.2257	3.8539	2.1866		2.1866
H8	2.9774	1.4224	3.2257	3.8539	3.2257	2.1866	2.1866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.430	B1	P2	H7	117.430
B1	P2	H8	117.430	P2	B1	H3	103.838
P2	B1	H4	103.838	P2	B1	H5	103.838
H3	B1	H4	114.468	H3	B1	H5	114.468
H4	B1	H5	114.468	H6	P2	H7	100.468
H6	P2	H8	100.468	H7	P2	H8	100.468

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.621
2	P	0.203
3	H	0.098
4	H	0.098
5	H	0.098
6	H	0.041
7	H	0.041
8	H	0.041

	x	y	z	Total
	0.000	0.000	4.855	4.855
CHELPG
AIM
ESP

	x	y	z
x	4.681	0.000	0.000
y	0.000	4.686	-0.003
z	0.000	-0.003	6.661

<r²>	49.964
(<r²>)^1/2	7.069

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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