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	hartrees
Energy at 0K	-369.682272
Energy at 298.15K
HF Energy	-369.544617
Nuclear repulsion energy	59.479403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2504	2504	27.37
2	A₁	2487	2487	44.10
3	A₁	1115	1115	12.51
4	A₁	1038	1038	207.43
5	A₁	539	539	2.84
6	A₂	244	244	0.00
7	E	2565	2565	121.95
7	E	2565	2565	121.95
8	E	2512	2512	6.09
8	E	2512	2512	6.09
9	E	1176	1176	6.36
9	E	1176	1176	6.36
10	E	1150	1150	4.22
10	E	1150	1150	4.22
11	E	848	848	4.18
11	E	848	848	4.18
12	E	387	387	0.45
12	E	387	387	0.45

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.377
P2	0.000	0.000	0.550
H3	0.000	-1.166	-1.662
H4	-1.010	0.583	-1.662
H5	1.010	0.583	-1.662
H6	0.000	1.237	1.205
H7	-1.071	-0.619	1.205
H8	1.071	-0.619	1.205

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9275	1.2006	1.2006	1.2006	2.8634	2.8634	2.8634
P2	1.9275		2.5011	2.5011	2.5011	1.3998	1.3998	1.3998
H3	1.2006	2.5011		2.0201	2.0201	3.7415	3.1097	3.1097
H4	1.2006	2.5011	2.0201		2.0201	3.1097	3.1097	3.7415
H5	1.2006	2.5011	2.0201	2.0201		3.1097	3.7415	3.1097
H6	2.8634	1.3998	3.7415	3.1097	3.1097		2.1428	2.1428
H7	2.8634	1.3998	3.1097	3.1097	3.7415	2.1428		2.1428
H8	2.8634	1.3998	3.1097	3.7415	3.1097	2.1428	2.1428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.894	B1	P2	H7	117.894
B1	P2	H8	117.894	P2	B1	H3	103.736
P2	B1	H4	103.736	P2	B1	H5	103.736
H3	B1	H4	114.546	H3	B1	H5	114.546
H4	B1	H5	114.546	H6	P2	H7	99.886
H6	P2	H8	99.886	H7	P2	H8	99.886

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

using model chemistry: B2PLYP=FULLultrafine/cc-pV(T+d)Z

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	-0.397
2	P	0.270
3	H	0.003
4	H	0.003
5	H	0.003
6	H	0.040
7	H	0.040
8	H	0.040

<r²>	50.838
(<r²>)^1/2	7.130

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

using model chemistry: B2PLYP=FULLultrafine/cc-pV(T+d)Z

States and conformations

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