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	hartrees
Energy at 0K	-369.612323
Energy at 298.15K	-369.618864
HF Energy	-369.526646
Nuclear repulsion energy	58.911836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2503	2389	27.15
2	A₁	2487	2374	52.30
3	A₁	1120	1069	19.13
4	A₁	1042	995	223.81
5	A₁	507	484	0.57
6	A₂	241	230	0.00
7	E	2568	2451	141.76
7	E	2568	2451	141.79
8	E	2513	2398	9.09
8	E	2513	2398	9.10
9	E	1177	1123	6.93
9	E	1177	1123	6.93
10	E	1154	1101	4.96
10	E	1154	1101	4.96
11	E	857	818	2.10
11	E	857	818	2.10
12	E	390	373	1.05
12	E	390	373	1.05

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.398
P2	0.000	0.000	0.559
H3	0.000	-1.170	-1.680
H4	-1.013	0.585	-1.680
H5	1.013	0.585	-1.680
H6	0.000	1.245	1.217
H7	-1.078	-0.622	1.217
H8	1.078	-0.622	1.217

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9567	1.2035	1.2035	1.2035	2.8959	2.8959	2.8959
P2	1.9567		2.5259	2.5259	2.5259	1.4080	1.4080	1.4080
H3	1.2035	2.5259		2.0266	2.0266	3.7711	3.1388	3.1388
H4	1.2035	2.5259	2.0266		2.0266	3.1388	3.1388	3.7711
H5	1.2035	2.5259	2.0266	2.0266		3.1388	3.7711	3.1388
H6	2.8959	1.4080	3.7711	3.1388	3.1388		2.1561	2.1561
H7	2.8959	1.4080	3.1388	3.1388	3.7711	2.1561		2.1561
H8	2.8959	1.4080	3.1388	3.7711	3.1388	2.1561	2.1561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.859	B1	P2	H7	117.859
B1	P2	H8	117.859	P2	B1	H3	103.542
P2	B1	H4	103.542	P2	B1	H5	103.542
H3	B1	H4	114.693	H3	B1	H5	114.693
H4	B1	H5	114.693	H6	P2	H7	99.930
H6	P2	H8	99.930	H7	P2	H8	99.930

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

using model chemistry: B2PLYP/TZVP

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	-0.246
2	P	0.300
3	H	-0.045
4	H	-0.045
5	H	-0.045
6	H	0.027
7	H	0.027
8	H	0.027

<r²>	51.737
(<r²>)^1/2	7.193

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

using model chemistry: B2PLYP/TZVP

States and conformations

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