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	hartrees
Energy at 0K	-369.839537
Energy at 298.15K	-369.846052
HF Energy	-369.839537
Nuclear repulsion energy	59.083208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2381	0.38
2	A₁	2457	2378	76.99
3	A₁	1102	1066	20.32
4	A₁	1025	992	196.84
5	A₁	514	497	1.59
6	A₂	235	227	0.00
7	E	2532	2450	128.01
7	E	2532	2450	128.02
8	E	2468	2388	7.40
8	E	2468	2387	7.41
9	E	1158	1121	7.32
9	E	1158	1121	7.32
10	E	1132	1095	2.64
10	E	1132	1095	2.64
11	E	839	812	4.01
11	E	839	812	4.00
12	E	389	376	0.27
12	E	389	376	0.27

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
P2	0.000	0.000	0.555
H3	0.000	-1.170	-1.674
H4	-1.013	0.585	-1.674
H5	1.013	0.585	-1.674
H6	0.000	1.244	1.217
H7	-1.077	-0.622	1.217
H8	1.077	-0.622	1.217

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9436	1.2038	1.2038	1.2038	2.8872	2.8872	2.8872
P2	1.9436		2.5168	2.5168	2.5168	1.4088	1.4088	1.4088
H3	1.2038	2.5168		2.0258	2.0258	3.7655	3.1330	3.1330
H4	1.2038	2.5168	2.0258		2.0258	3.1330	3.1330	3.7655
H5	1.2038	2.5168	2.0258	2.0258		3.1330	3.7655	3.1330
H6	2.8872	1.4088	3.7655	3.1330	3.1330		2.1539	2.1539
H7	2.8872	1.4088	3.1330	3.1330	3.7655	2.1539		2.1539
H8	2.8872	1.4088	3.1330	3.7655	3.1330	2.1539	2.1539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.032	B1	P2	H7	118.032
B1	P2	H8	118.032	P2	B1	H3	103.693
P2	B1	H4	103.693	P2	B1	H5	103.693
H3	B1	H4	114.579	H3	B1	H5	114.579
H4	B1	H5	114.579	H6	P2	H7	99.712
H6	P2	H8	99.712	H7	P2	H8	99.712

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.604
2	P	0.235
3	H	-0.246
4	H	-0.246
5	H	-0.246
6	H	-0.034
7	H	-0.034
8	H	-0.034

<r²>	51.319
(<r²>)^1/2	7.164

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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