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	hartrees
Energy at 0K	-369.839656
Energy at 298.15K	-369.846151
HF Energy	-369.839656
Nuclear repulsion energy	59.083341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2461	0.00
2	A₁	2457	2457	77.46
3	A₁	1102	1102	20.03
4	A₁	1025	1025	197.06
5	A₁	513	513	1.60
6	A₂	235	235	0.00
7	E	2531	2531	128.19
7	E	2531	2531	128.17
8	E	2468	2468	7.30
8	E	2468	2468	7.30
9	E	1158	1158	7.34
9	E	1158	1158	7.33
10	E	1132	1132	2.62
10	E	1132	1132	2.62
11	E	839	839	3.98
11	E	839	839	3.98
12	E	389	389	0.27
12	E	389	389	0.27

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
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	1.243	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	2.8873	2.8873	2.8873
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	3.1331	3.1331
H4	1.2038	2.5168	2.0258		2.0258	3.1331	3.1331	3.7655
H5	1.2038	2.5168	2.0258	2.0258		3.1331	3.7655	3.1331
H6	2.8873	1.4088	3.7655	3.1331	3.1331		2.1538	2.1538
H7	2.8873	1.4088	3.1331	3.1331	3.7655	2.1538		2.1538
H8	2.8873	1.4088	3.1331	3.7655	3.1331	2.1538	2.1538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.036	B1	P2	H7	118.036
B1	P2	H8	118.036	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	99.707
H6	P2	H8	99.707	H7	P2	H8	99.707

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

using model chemistry: B3LYPultrafine/daug-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	1.543
2	P	0.547
3	H	-0.411
4	H	-0.411
5	H	-0.411
6	H	-0.286
7	H	-0.286
8	H	-0.286

<r²>	51.318
(<r²>)^1/2	7.164

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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