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	hartrees
Energy at 0K	-369.548021
Energy at 298.15K	-369.554453
HF Energy	-369.548021
Nuclear repulsion energy	59.046502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2425	2400	22.15
2	A₁	2388	2363	48.38
3	A₁	1053	1042	0.81
4	A₁	987	977	169.06
5	A₁	553	547	6.09
6	A₂	247	245	0.00
7	E	2513	2487	83.92
7	E	2513	2487	83.92
8	E	2399	2375	18.73
8	E	2399	2375	18.73
9	E	1109	1098	5.36
9	E	1109	1098	5.36
10	E	1088	1077	1.87
10	E	1088	1077	1.87
11	E	803	794	5.38
11	E	803	794	5.38
12	E	363	360	0.26
12	E	363	360	0.26

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.380
P2	0.000	0.000	0.546
H3	0.000	-1.182	-1.663
H4	-1.024	0.591	-1.663
H5	1.024	0.591	-1.663
H6	0.000	1.247	1.233
H7	-1.080	-0.623	1.233
H8	1.080	-0.623	1.233

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9266	1.2157	1.2157	1.2157	2.8952	2.8952	2.8952
P2	1.9266		2.5061	2.5061	2.5061	1.4232	1.4232	1.4232
H3	1.2157	2.5061		2.0479	2.0479	3.7799	3.1409	3.1409
H4	1.2157	2.5061	2.0479		2.0479	3.1409	3.1409	3.7799
H5	1.2157	2.5061	2.0479	2.0479		3.1409	3.7799	3.1409
H6	2.8952	1.4232	3.7799	3.1409	3.1409		2.1595	2.1595
H7	2.8952	1.4232	3.1409	3.1409	3.7799	2.1595		2.1595
H8	2.8952	1.4232	3.1409	3.7799	3.1409	2.1595	2.1595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.834	B1	P2	H7	118.834
B1	P2	H8	118.834	P2	B1	H3	103.463
P2	B1	H4	103.463	P2	B1	H5	103.463
H3	B1	H4	114.752	H3	B1	H5	114.752
H4	B1	H5	114.752	H6	P2	H7	98.692
H6	P2	H8	98.692	H7	P2	H8	98.692

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.162
2	P	-0.121
3	H	-0.028
4	H	-0.028
5	H	-0.028
6	H	0.123
7	H	0.123
8	H	0.123

<r²>	50.604
(<r²>)^1/2	7.114

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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