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	hartrees
Energy at 0K	-369.737993
Energy at 298.15K	-369.744334
HF Energy	-369.737993
Nuclear repulsion energy	58.145144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2398	2394	30.02
2	A₁	2352	2348	63.94
3	A₁	1054	1052	30.10
4	A₁	973	971	191.08
5	A₁	483	482	0.48
6	A₂	221	221	0.00
7	E	2473	2469	123.14
7	E	2473	2469	123.16
8	E	2368	2364	14.71
8	E	2368	2364	14.71
9	E	1114	1112	6.34
9	E	1114	1112	6.35
10	E	1074	1072	2.68
10	E	1074	1072	2.68
11	E	804	802	3.21
11	E	804	802	3.21
12	E	356	355	0.12
12	E	356	355	0.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.415
P2	0.000	0.000	0.562
H3	0.000	-1.188	-1.695
H4	-1.028	0.594	-1.695
H5	1.028	0.594	-1.695
H6	0.000	1.260	1.244
H7	-1.091	-0.630	1.244
H8	1.091	-0.630	1.244

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9769	1.2201	1.2201	1.2201	2.9429	2.9429	2.9429
P2	1.9769		2.5504	2.5504	2.5504	1.4329	1.4329	1.4329
H3	1.2201	2.5504		2.0569	2.0569	3.8251	3.1848	3.1848
H4	1.2201	2.5504	2.0569		2.0569	3.1848	3.1848	3.8251
H5	1.2201	2.5504	2.0569	2.0569		3.1848	3.8251	3.1848
H6	2.9429	1.4329	3.8251	3.1848	3.1848		2.1822	2.1822
H7	2.9429	1.4329	3.1848	3.1848	3.8251	2.1822		2.1822
H8	2.9429	1.4329	3.1848	3.8251	3.1848	2.1822	2.1822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.449	B1	P2	H7	118.449
B1	P2	H8	118.449	P2	B1	H3	103.274
P2	B1	H4	103.274	P2	B1	H5	103.274
H3	B1	H4	114.892	H3	B1	H5	114.892
H4	B1	H5	114.893	H6	P2	H7	99.184
H6	P2	H8	99.184	H7	P2	H8	99.184

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-3.101
2	P	-0.404
3	H	0.935
4	H	0.935
5	H	0.935
6	H	0.234
7	H	0.234
8	H	0.234

	x	y	z	Total
	0.000	0.000	3.894	3.894
CHELPG
AIM
ESP

<r²>	52.688
(<r²>)^1/2	7.259

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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