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	hartrees
Energy at 0K	-369.837965
Energy at 298.15K	-369.844483
HF Energy	-369.837965
Nuclear repulsion energy	59.261208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2463	2463	20.64
2	A₁	2456	2456	55.84
3	A₁	1102	1102	13.64
4	A₁	1028	1028	200.20
5	A₁	523	523	2.40
6	A₂	239	239	0.00
7	E	2528	2528	124.98
7	E	2528	2528	124.98
8	E	2470	2470	6.26
8	E	2470	2470	6.26
9	E	1158	1158	6.83
9	E	1158	1158	6.83
10	E	1133	1133	2.78
10	E	1133	1133	2.78
11	E	839	839	4.63
11	E	839	839	4.63
12	E	387	387	0.26
12	E	387	387	0.26

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.552
H3	0.000	-1.168	-1.669
H4	-1.012	0.584	-1.669
H5	1.012	0.584	-1.669
H6	0.000	1.240	1.213
H7	-1.074	-0.620	1.213
H8	1.074	-0.620	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9347	1.2031	1.2031	1.2031	2.8771	2.8771	2.8771
P2	1.9347		2.5097	2.5097	2.5097	1.4057	1.4057	1.4057
H3	1.2031	2.5097		2.0238	2.0238	3.7565	3.1246	3.1246
H4	1.2031	2.5097	2.0238		2.0238	3.1246	3.1246	3.7565
H5	1.2031	2.5097	2.0238	2.0238		3.1246	3.7565	3.1246
H6	2.8771	1.4057	3.7565	3.1246	3.1246		2.1485	2.1485
H7	2.8771	1.4057	3.1246	3.1246	3.7565	2.1485		2.1485
H8	2.8771	1.4057	3.1246	3.7565	3.1246	2.1485	2.1485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.063	B1	P2	H7	118.063
B1	P2	H8	118.063	P2	B1	H3	103.774
P2	B1	H4	103.774	P2	B1	H5	103.774
H3	B1	H4	114.517	H3	B1	H5	114.517
H4	B1	H5	114.517	H6	P2	H7	99.673
H6	P2	H8	99.673	H7	P2	H8	99.673

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.686
2	P	0.322
3	H	0.067
4	H	0.067
5	H	0.067
6	H	0.054
7	H	0.054
8	H	0.054

	x	y	z	Total
	0.000	0.000	3.956	3.956
CHELPG
AIM
ESP

<r²>	51.077
(<r²>)^1/2	7.147

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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