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	hartrees
Energy at 0K	-369.761617
Energy at 298.15K	-369.768125
HF Energy	-369.761617
Nuclear repulsion energy	59.231909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2516	2404	31.80
2	A₁	2464	2355	33.99
3	A₁	1101	1052	21.54
4	A₁	1020	975	195.11
5	A₁	517	494	0.55
6	A₂	251	240	0.00
7	E	2596	2481	110.03
7	E	2596	2481	111.21
8	E	2476	2366	9.81
8	E	2475	2366	10.12
9	E	1167	1115	6.56
9	E	1167	1115	6.53
10	E	1145	1094	2.97
10	E	1145	1094	2.98
11	E	838	801	3.58
11	E	838	801	3.41
12	E	372	356	0.16
12	E	372	355	0.16

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
P2	0.000	0.000	0.553
H3	0.000	-1.170	-1.663
H4	-1.013	0.585	-1.663
H5	1.013	0.585	-1.663
H6	0.000	1.239	1.212
H7	-1.073	-0.619	1.212
H8	1.073	-0.619	1.212

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9421	1.2016	1.2016	1.2016	2.8813	2.8813	2.8813
P2	1.9421		2.5060	2.5060	2.5060	1.4034	1.4034	1.4034
H3	1.2016	2.5060		2.0264	2.0264	3.7510	3.1180	3.1180
H4	1.2016	2.5060	2.0264		2.0264	3.1180	3.1180	3.7510
H5	1.2016	2.5060	2.0264	2.0264		3.1180	3.7510	3.1180
H6	2.8813	1.4034	3.7510	3.1180	3.1180		2.1459	2.1459
H7	2.8813	1.4034	3.1180	3.1180	3.7510	2.1459		2.1459
H8	2.8813	1.4034	3.1180	3.7510	3.1180	2.1459	2.1459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.019	B1	P2	H7	118.019
B1	P2	H8	118.019	P2	B1	H3	103.182
P2	B1	H4	103.182	P2	B1	H5	103.182
H3	B1	H4	114.961	H3	B1	H5	114.961
H4	B1	H5	114.961	H6	P2	H7	99.728
H6	P2	H8	99.728	H7	P2	H8	99.728

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	0.632
2	P	-0.150
3	H	-0.255
4	H	-0.255
5	H	-0.255
6	H	0.095
7	H	0.095
8	H	0.095

	x	y	z
x	6.200	0.000	0.000
y	0.000	6.196	-0.009
z	0.000	-0.009	8.481

<r²>	50.987
(<r²>)^1/2	7.141

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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