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	hartrees
Energy at 0K	-369.808947
Energy at 298.15K	-369.815391
HF Energy	-369.808947
Nuclear repulsion energy	59.102167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2410	2377	50.46
2	A₁	2385	2352	36.06
3	A₁	1071	1056	2.36
4	A₁	1003	990	204.63
5	A₁	521	513	3.56
6	A₂	236	233	0.00
7	E	2467	2433	130.98
7	E	2467	2433	131.00
8	E	2416	2383	5.46
8	E	2416	2383	5.46
9	E	1125	1110	7.99
9	E	1125	1110	7.99
10	E	1104	1089	1.17
10	E	1104	1089	1.17
11	E	816	805	3.69
11	E	816	805	3.68
12	E	375	370	0.04
12	E	375	370	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.551
H3	0.000	-1.179	-1.668
H4	-1.021	0.590	-1.668
H5	1.021	0.590	-1.668
H6	0.000	1.245	1.219
H7	-1.078	-0.622	1.219
H8	1.078	-0.622	1.219

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9339	1.2131	1.2131	1.2131	2.8841	2.8841	2.8841
P2	1.9339		2.5131	2.5131	2.5131	1.4124	1.4124	1.4124
H3	1.2131	2.5131		2.0421	2.0421	3.7695	3.1317	3.1317
H4	1.2131	2.5131	2.0421		2.0421	3.1317	3.1317	3.7695
H5	1.2131	2.5131	2.0421	2.0421		3.1317	3.7695	3.1317
H6	2.8841	1.4124	3.7695	3.1317	3.1317		2.1556	2.1556
H7	2.8841	1.4124	3.1317	3.1317	3.7695	2.1556		2.1556
H8	2.8841	1.4124	3.1317	3.7695	3.1317	2.1556	2.1556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.216	B1	P2	H7	118.216
B1	P2	H8	118.216	P2	B1	H3	103.610
P2	B1	H4	103.610	P2	B1	H5	103.610
H3	B1	H4	114.642	H3	B1	H5	114.642
H4	B1	H5	114.642	H6	P2	H7	99.479
H6	P2	H8	99.479	H7	P2	H8	99.479

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

using model chemistry: B97D3/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	-0.256
2	P	0.171
3	H	-0.015
4	H	-0.015
5	H	-0.015
6	H	0.043
7	H	0.043
8	H	0.043

<r²>	51.082
(<r²>)^1/2	7.147

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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