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	hartrees
Energy at 0K	-369.838179
Energy at 298.15K	-369.844698
HF Energy	-369.838179
Nuclear repulsion energy	59.263815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2464	2464	20.44
2	A₁	2458	2458	56.36
3	A₁	1103	1103	9.12
4	A₁	1031	1031	207.63
5	A₁	525	525	2.77
6	A₂	240	240	0.00
7	E	2532	2532	127.10
7	E	2532	2532	127.10
8	E	2470	2470	7.77
8	E	2470	2470	7.77
9	E	1157	1157	7.22
9	E	1157	1157	7.23
10	E	1134	1134	2.72
10	E	1134	1134	2.72
11	E	839	839	4.43
11	E	839	839	4.43
12	E	389	389	0.27
12	E	389	389	0.27

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.382
P2	0.000	0.000	0.552
H3	0.000	-1.169	-1.669
H4	-1.013	0.585	-1.669
H5	1.013	0.585	-1.669
H6	0.000	1.241	1.213
H7	-1.075	-0.621	1.213
H8	1.075	-0.621	1.213

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9335	1.2042	1.2042	1.2042	2.8760	2.8760	2.8760
P2	1.9335		2.5098	2.5098	2.5098	1.4061	1.4061	1.4061
H3	1.2042	2.5098		2.0256	2.0256	3.7569	3.1241	3.1241
H4	1.2042	2.5098	2.0256		2.0256	3.1241	3.1241	3.7569
H5	1.2042	2.5098	2.0256	2.0256		3.1241	3.7569	3.1241
H6	2.8760	1.4061	3.7569	3.1241	3.1241		2.1495	2.1495
H7	2.8760	1.4061	3.1241	3.1241	3.7569	2.1495		2.1495
H8	2.8760	1.4061	3.1241	3.7569	3.1241	2.1495	2.1495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.040	B1	P2	H7	118.040
B1	P2	H8	118.040	P2	B1	H3	103.798
P2	B1	H4	103.798	P2	B1	H5	103.798
H3	B1	H4	114.499	H3	B1	H5	114.499
H4	B1	H5	114.499	H6	P2	H7	99.702
H6	P2	H8	99.702	H7	P2	H8	99.702

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.318
2	P	0.140
3	H	0.004
4	H	0.004
5	H	0.004
6	H	0.055
7	H	0.055
8	H	0.055

	x	y	z	Total
	0.000	0.000	4.002	4.002
CHELPG
AIM
ESP

<r²>	51.050
(<r²>)^1/2	7.145

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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