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	hartrees
Energy at 0K	-369.582839
Energy at 298.15K	-369.589374
HF Energy	-369.582839
Nuclear repulsion energy	59.137375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2527	2401	48.36
2	A₁	2492	2368	36.29
3	A₁	1106	1051	0.01
4	A₁	1040	988	195.06
5	A₁	551	524	3.09
6	A₂	253	240	0.00
7	E	2581	2453	131.15
7	E	2581	2453	131.17
8	E	2536	2410	14.08
8	E	2536	2410	14.09
9	E	1159	1101	10.84
9	E	1159	1101	10.84
10	E	1143	1086	0.55
10	E	1143	1086	0.55
11	E	850	808	3.29
11	E	850	808	3.29
12	E	386	367	0.26
12	E	386	367	0.26

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.551
H3	0.000	-1.176	-1.673
H4	-1.019	0.588	-1.673
H5	1.019	0.588	-1.673
H6	0.000	1.241	1.220
H7	-1.075	-0.620	1.220
H8	1.075	-0.620	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9338	1.2114	1.2114	1.2114	2.8836	2.8836	2.8836
P2	1.9338		2.5156	2.5156	2.5156	1.4098	1.4098	1.4098
H3	1.2114	2.5156		2.0371	2.0371	3.7698	3.1357	3.1357
H4	1.2114	2.5156	2.0371		2.0371	3.1357	3.1357	3.7698
H5	1.2114	2.5156	2.0371	2.0371		3.1357	3.7698	3.1357
H6	2.8836	1.4098	3.7698	3.1357	3.1357		2.1493	2.1493
H7	2.8836	1.4098	3.1357	3.1357	3.7698	2.1493		2.1493
H8	2.8836	1.4098	3.1357	3.7698	3.1357	2.1493	2.1493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.335	B1	P2	H7	118.335
B1	P2	H8	118.335	P2	B1	H3	103.852
P2	B1	H4	103.852	P2	B1	H5	103.852
H3	B1	H4	114.458	H3	B1	H5	114.458
H4	B1	H5	114.458	H6	P2	H7	99.329
H6	P2	H8	99.329	H7	P2	H8	99.329

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

using model chemistry: PBE1PBE/6-31G*

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	-0.293
2	P	0.133
3	H	-0.012
4	H	-0.012
5	H	-0.012
6	H	0.065
7	H	0.065
8	H	0.065

	x	y	z
x	5.093	0.000	0.000
y	0.000	5.093	-0.000
z	0.000	-0.000	7.116

<r²>	50.894
(<r²>)^1/2	7.134

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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