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	hartrees
Energy at 0K	-369.774781
Energy at 298.15K	-369.781219
HF Energy	-369.774781
Nuclear repulsion energy	58.681183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2447	2342	1.52
2	A₁	2443	2339	79.43
3	A₁	1093	1046	33.54
4	A₁	1006	963	174.48
5	A₁	527	504	0.85
6	A₂	215	206	0.00
7	E	2535	2427	139.88
7	E	2535	2427	139.90
8	E	2460	2355	6.88
8	E	2460	2355	6.88
9	E	1148	1099	6.62
9	E	1148	1099	6.64
10	E	1128	1080	1.65
10	E	1128	1080	1.63
11	E	831	796	2.81
11	E	831	796	2.81
12	E	367	351	0.14
12	E	367	351	0.15

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.398
P2	0.000	0.000	0.558
H3	0.000	-1.184	-1.681
H4	-1.025	0.592	-1.681
H5	1.025	0.592	-1.681
H6	0.000	1.254	1.219
H7	-1.086	-0.627	1.219
H8	1.086	-0.627	1.219

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9564	1.2173	1.2173	1.2173	2.9018	2.9018	2.9018
P2	1.9564		2.5332	2.5332	2.5332	1.4170	1.4170	1.4170
H3	1.2173	2.5332		2.0506	2.0506	3.7884	3.1464	3.1464
H4	1.2173	2.5332	2.0506		2.0506	3.1464	3.1464	3.7884
H5	1.2173	2.5332	2.0506	2.0506		3.1464	3.7884	3.1464
H6	2.9018	1.4170	3.7884	3.1464	3.1464		2.1713	2.1713
H7	2.9018	1.4170	3.1464	3.1464	3.7884	2.1713		2.1713
H8	2.9018	1.4170	3.1464	3.7884	3.1464	2.1713	2.1713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.790	B1	P2	H7	117.790
B1	P2	H8	117.790	P2	B1	H3	103.445
P2	B1	H4	103.445	P2	B1	H5	103.445
H3	B1	H4	114.766	H3	B1	H5	114.766
H4	B1	H5	114.766	H6	P2	H7	100.017
H6	P2	H8	100.017	H7	P2	H8	100.017

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

using model chemistry: wB97X-D/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	-1.863
2	P	-0.856
3	H	0.557
4	H	0.557
5	H	0.557
6	H	0.350
7	H	0.350
8	H	0.350

	x	y	z	Total
	0.000	0.000	4.166	4.166
CHELPG
AIM
ESP

	x	y	z
x	6.465	0.000	0.000
y	0.000	6.467	-0.001
z	0.000	-0.001	8.662

<r²>	51.680
(<r²>)^1/2	7.189

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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