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	hartrees
Energy at 0K	-365.659038
Energy at 298.15K	-365.665549
HF Energy	-365.659038
Nuclear repulsion energy	59.039764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2898	2898	8.14
2	A₁	2840	2840	6.79
3	A₁	1353	1353	82.50
4	A₁	1189	1189	208.40
5	A₁	566	566	1.45
6	A₂	177	177	0.00
7	E	3070	3070	24.77
7	E	3070	3070	24.76
8	E	2895	2895	1.09
8	E	2895	2895	1.09
9	E	1443	1443	6.87
9	E	1443	1443	6.86
10	E	1315	1315	16.46
10	E	1315	1315	16.46
11	E	1014	1014	0.20
11	E	1014	1014	0.20
12	E	448	448	0.54
12	E	448	448	0.54

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.413
P2	0.000	0.000	0.563
H3	0.000	-1.136	-1.691
H4	-0.983	0.568	-1.691
H5	0.983	0.568	-1.691
H6	0.000	1.229	1.231
H7	-1.064	-0.614	1.231
H8	1.064	-0.614	1.231

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9759	1.1693	1.1693	1.1693	2.9152	2.9152	2.9152
P2	1.9759		2.5244	2.5244	2.5244	1.3986	1.3986	1.3986
H3	1.1693	2.5244		1.9669	1.9669	3.7590	3.1534	3.1534
H4	1.1693	2.5244	1.9669		1.9669	3.1534	3.1534	3.7590
H5	1.1693	2.5244	1.9669	1.9669		3.1534	3.7590	3.1534
H6	2.9152	1.3986	3.7590	3.1534	3.1534		2.1285	2.1285
H7	2.9152	1.3986	3.1534	3.1534	3.7590	2.1285		2.1285
H8	2.9152	1.3986	3.1534	3.7590	3.1534	2.1285	2.1285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.517	B1	P2	H7	118.517
B1	P2	H8	118.517	P2	B1	H3	103.786
P2	B1	H4	103.786	P2	B1	H5	103.786
H3	B1	H4	114.508	H3	B1	H5	114.508
H4	B1	H5	114.508	H6	P2	H7	99.097
H6	P2	H8	99.097	H7	P2	H8	99.097

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

using model chemistry: TPSSh/STO-3G

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	-0.148
2	P	0.497
3	H	-0.093
4	H	-0.093
5	H	-0.093
6	H	-0.023
7	H	-0.023
8	H	-0.023

	x	y	z
x	2.318	0.000	0.000
y	0.000	2.318	-0.000
z	0.000	-0.000	3.264

<r²>	50.374
(<r²>)^1/2	7.097

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

using model chemistry: TPSSh/STO-3G

States and conformations

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