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	hartrees
Energy at 0K	-369.573789
Energy at 298.15K	-369.580246
HF Energy	-369.573789
Nuclear repulsion energy	58.912611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2413	2385	25.54
2	A₁	2380	2353	54.86
3	A₁	1048	1036	0.41
4	A₁	980	969	179.92
5	A₁	548	542	6.39
6	A₂	246	243	0.00
7	E	2497	2469	97.61
7	E	2497	2469	97.61
8	E	2394	2366	17.64
8	E	2394	2366	17.65
9	E	1104	1091	4.14
9	E	1104	1091	4.14
10	E	1086	1074	2.02
10	E	1086	1074	2.02
11	E	808	798	2.85
11	E	808	798	2.85
12	E	374	369	0.01
12	E	374	369	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.549
H3	0.000	-1.180	-1.672
H4	-1.022	0.590	-1.672
H5	1.022	0.590	-1.672
H6	0.000	1.253	1.230
H7	-1.085	-0.627	1.230
H8	1.085	-0.627	1.230

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9323	1.2147	1.2147	1.2147	2.8982	2.8982	2.8982
P2	1.9323		2.5149	2.5149	2.5149	1.4264	1.4264	1.4264
H3	1.2147	2.5149		2.0436	2.0436	3.7870	3.1472	3.1472
H4	1.2147	2.5149	2.0436		2.0436	3.1472	3.1472	3.7870
H5	1.2147	2.5149	2.0436	2.0436		3.1472	3.7870	3.1472
H6	2.8982	1.4264	3.7870	3.1472	3.1472		2.1710	2.1710
H7	2.8982	1.4264	3.1472	3.1472	3.7870	2.1710		2.1710
H8	2.8982	1.4264	3.1472	3.7870	3.1472	2.1710	2.1710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.513	B1	P2	H7	118.514
B1	P2	H8	118.514	P2	B1	H3	103.747
P2	B1	H4	103.747	P2	B1	H5	103.747
H3	B1	H4	114.538	H3	B1	H5	114.538
H4	B1	H5	114.538	H6	P2	H7	99.101
H6	P2	H8	99.101	H7	P2	H8	99.101

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.384
2	P	0.178
3	H	0.008
4	H	0.008
5	H	0.008
6	H	0.061
7	H	0.061
8	H	0.061

	x	y	z	Total
	0.000	0.000	4.061	4.061
CHELPG
AIM
ESP

<r²>	51.349
(<r²>)^1/2	7.166

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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