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	hartrees
Energy at 0K	-369.762686
Energy at 298.15K	-369.769211
HF Energy	-369.762686
Nuclear repulsion energy	59.230356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2528	2400	46.33
2	A₁	2500	2373	37.63
3	A₁	1108	1052	0.03
4	A₁	1041	988	202.75
5	A₁	545	518	2.49
6	A₂	251	239	0.00
7	E	2588	2457	133.56
7	E	2588	2457	133.51
8	E	2538	2409	16.31
8	E	2538	2409	16.33
9	E	1162	1103	11.14
9	E	1162	1103	11.13
10	E	1147	1089	1.11
10	E	1147	1089	1.10
11	E	848	805	2.85
11	E	848	805	2.84
12	E	384	364	0.41
12	E	384	364	0.42

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.551
H3	0.000	-1.174	-1.669
H4	-1.016	0.587	-1.669
H5	1.016	0.587	-1.669
H6	0.000	1.236	1.220
H7	-1.071	-0.618	1.220
H8	1.071	-0.618	1.220

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9337	1.2079	1.2079	1.2079	2.8819	2.8819	2.8819
P2	1.9337		2.5106	2.5106	2.5106	1.4061	1.4061	1.4061
H3	1.2079	2.5106		2.0327	2.0327	3.7622	3.1307	3.1307
H4	1.2079	2.5106	2.0327		2.0327	3.1307	3.1307	3.7622
H5	1.2079	2.5106	2.0327	2.0327		3.1307	3.7622	3.1307
H6	2.8819	1.4061	3.7622	3.1307	3.1307		2.1416	2.1416
H7	2.8819	1.4061	3.1307	3.1307	3.7622	2.1416		2.1416
H8	2.8819	1.4061	3.1307	3.7622	3.1307	2.1416	2.1416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.435	B1	P2	H7	118.435
B1	P2	H8	118.435	P2	B1	H3	103.687
P2	B1	H4	103.687	P2	B1	H5	103.687
H3	B1	H4	114.584	H3	B1	H5	114.584
H4	B1	H5	114.584	H6	P2	H7	99.202
H6	P2	H8	99.202	H7	P2	H8	99.202

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

using model chemistry: B1B95/6-31G*

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	-0.254
2	P	0.134
3	H	-0.021
4	H	-0.021
5	H	-0.021
6	H	0.061
7	H	0.061
8	H	0.061

	x	y	z
x	5.053	0.000	0.000
y	0.000	5.054	-0.000
z	0.000	-0.000	7.061

<r²>	50.747
(<r²>)^1/2	7.124

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

using model chemistry: B1B95/6-31G*

States and conformations

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