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	hartrees
Energy at 0K	-368.904004
Energy at 298.15K	-368.910593
HF Energy	-368.904004
Nuclear repulsion energy	58.636118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2612	2367	27.55
2	A₁	2514	2279	75.26
3	A₁	1204	1092	48.45
4	A₁	1114	1010	259.20
5	A₁	459	416	1.34
6	A₂	228	207	0.00
7	E	2618	2373	71.43
7	E	2618	2373	71.43
8	E	2568	2328	152.25
8	E	2568	2328	152.25
9	E	1253	1135	14.64
9	E	1253	1135	14.64
10	E	1229	1114	4.87
10	E	1229	1114	4.87
11	E	907	822	2.78
11	E	907	822	2.78
12	E	409	371	2.29
12	E	409	371	2.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.417
P2	0.000	0.000	0.571
H3	0.000	-1.173	-1.700
H4	-1.015	0.586	-1.700
H5	1.015	0.586	-1.700
H6	0.000	1.240	1.206
H7	-1.074	-0.620	1.206
H8	1.074	-0.620	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9883	1.2060	1.2060	1.2060	2.9017	2.9017	2.9017
P2	1.9883		2.5555	2.5555	2.5555	1.3934	1.3934	1.3934
H3	1.2060	2.5555		2.0308	2.0308	3.7768	3.1467	3.1467
H4	1.2060	2.5555	2.0308		2.0308	3.1467	3.1467	3.7768
H5	1.2060	2.5555	2.0308	2.0308		3.1467	3.7768	3.1467
H6	2.9017	1.3934	3.7768	3.1467	3.1467		2.1482	2.1482
H7	2.9017	1.3934	3.1467	3.1467	3.7768	2.1482		2.1482
H8	2.9017	1.3934	3.1467	3.7768	3.1467	2.1482	2.1482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.110	B1	P2	H7	117.110
B1	P2	H8	117.110	P2	B1	H3	103.538
P2	B1	H4	103.538	P2	B1	H5	103.538
H3	B1	H4	114.696	H3	B1	H5	114.696
H4	B1	H5	114.696	H6	P2	H7	100.865
H6	P2	H8	100.865	H7	P2	H8	100.865

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

using model chemistry: HF/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	-0.216
2	P	0.337
3	H	-0.060
4	H	-0.060
5	H	-0.060
6	H	0.019
7	H	0.019
8	H	0.019

<r²>	52.354
(<r²>)^1/2	7.236

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

using model chemistry: HF/Def2TZVPP

States and conformations

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