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	hartrees
Energy at 0K	-369.816656
Energy at 298.15K	-369.823176
HF Energy	-369.816656
Nuclear repulsion energy	58.921662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2455	2372	35.57
2	A₁	2443	2361	60.41
3	A₁	1108	1071	0.85
4	A₁	1039	1004	238.51
5	A₁	508	491	0.62
6	A₂	237	229	0.00
7	E	2518	2433	143.91
7	E	2518	2433	143.92
8	E	2460	2377	12.40
8	E	2460	2377	12.40
9	E	1161	1122	12.14
9	E	1161	1122	12.14
10	E	1141	1102	0.11
10	E	1141	1102	0.11
11	E	854	825	3.21
11	E	854	825	3.21
12	E	394	381	1.23
12	E	394	381	1.23

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.393
P2	0.000	0.000	0.557
H3	0.000	-1.172	-1.683
H4	-1.015	0.586	-1.683
H5	1.015	0.586	-1.683
H6	0.000	1.243	1.223
H7	-1.077	-0.622	1.223
H8	1.077	-0.622	1.223

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9500	1.2069	1.2069	1.2069	2.8966	2.8966	2.8966
P2	1.9500		2.5275	2.5275	2.5275	1.4106	1.4106	1.4106
H3	1.2069	2.5275		2.0294	2.0294	3.7783	3.1472	3.1472
H4	1.2069	2.5275	2.0294		2.0294	3.1472	3.1472	3.7783
H5	1.2069	2.5275	2.0294	2.0294		3.1472	3.7783	3.1472
H6	2.8966	1.4106	3.7783	3.1472	3.1472		2.1536	2.1536
H7	2.8966	1.4106	3.1472	3.1472	3.7783	2.1536		2.1536
H8	2.8966	1.4106	3.1472	3.7783	3.1472	2.1536	2.1536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.180	B1	P2	H7	118.180
B1	P2	H8	118.180	P2	B1	H3	103.882
P2	B1	H4	103.882	P2	B1	H5	103.882
H3	B1	H4	114.435	H3	B1	H5	114.435
H4	B1	H5	114.435	H6	P2	H7	99.525
H6	P2	H8	99.525	H7	P2	H8	99.525

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

using model chemistry: B3LYP/6-311G*

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	-0.511
2	P	0.163
3	H	0.032
4	H	0.032
5	H	0.032
6	H	0.084
7	H	0.084
8	H	0.084

	x	y	z	Total
	0.000	0.000	4.240	4.240
CHELPG
AIM
ESP

<r²>	51.814
(<r²>)^1/2	7.198

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

using model chemistry: B3LYP/6-311G*

States and conformations

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