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	hartrees
Energy at 0K	-367.969517
Energy at 298.15K	-367.975989
HF Energy	-367.969517
Nuclear repulsion energy	58.718872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2461	53.33
2	A₁	2419	2419	28.91
3	A₁	1078	1078	0.12
4	A₁	1027	1027	180.61
5	A₁	504	504	0.94
6	A₂	232	232	0.00
7	E	2513	2513	108.12
7	E	2513	2513	108.12
8	E	2464	2464	12.36
8	E	2464	2464	12.37
9	E	1143	1143	9.09
9	E	1143	1143	9.09
10	E	1130	1130	1.01
10	E	1130	1130	1.01
11	E	839	839	1.65
11	E	839	839	1.65
12	E	389	389	0.25
12	E	389	389	0.25

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.394
P2	0.000	0.000	0.557
H3	0.000	-1.181	-1.693
H4	-1.022	0.590	-1.693
H5	1.022	0.590	-1.693
H6	0.000	1.246	1.230
H7	-1.079	-0.623	1.230
H8	1.079	-0.623	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9509	1.2178	1.2178	1.2178	2.9045	2.9045	2.9045
P2	1.9509		2.5406	2.5406	2.5406	1.4159	1.4159	1.4159
H3	1.2178	2.5406		2.0449	2.0449	3.7985	3.1648	3.1648
H4	1.2178	2.5406	2.0449		2.0449	3.1648	3.1648	3.7985
H5	1.2178	2.5406	2.0449	2.0449		3.1648	3.7985	3.1648
H6	2.9045	1.4159	3.7985	3.1648	3.1648		2.1578	2.1578
H7	2.9045	1.4159	3.1648	3.1648	3.7985	2.1578		2.1578
H8	2.9045	1.4159	3.1648	3.7985	3.1648	2.1578	2.1578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.374	B1	P2	H7	118.374
B1	P2	H8	118.374	P2	B1	H3	104.198
P2	B1	H4	104.198	P2	B1	H5	104.198
H3	B1	H4	114.190	H3	B1	H5	114.190
H4	B1	H5	114.190	H6	P2	H7	99.279
H6	P2	H8	99.279	H7	P2	H8	99.279

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

using model chemistry: B97D3/3-21G*

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	-0.452
2	P	0.082
3	H	0.037
4	H	0.037
5	H	0.037
6	H	0.086
7	H	0.086
8	H	0.086

	x	y	z	Total
	0.000	0.000	4.093	4.093
CHELPG
AIM
ESP

<r²>	51.670
(<r²>)^1/2	7.188

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

using model chemistry: B97D3/3-21G*

States and conformations

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