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	hartrees
Energy at 0K	-367.912483
Energy at 298.15K	-367.918874
HF Energy	-367.912483
Nuclear repulsion energy	59.145813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2549	2414	27.10
2	A₁	2399	2273	19.16
3	A₁	1108	1049	10.92
4	A₁	1044	989	174.12
5	A₁	510	483	0.08
6	A₂	191	181	0.00
7	E	2630	2491	70.06
7	E	2630	2491	70.36
8	E	2409	2282	12.50
8	E	2409	2282	12.94
9	E	1175	1113	11.14
9	E	1175	1113	11.18
10	E	1169	1107	0.69
10	E	1169	1107	0.72
11	E	858	813	1.41
11	E	858	813	1.33
12	E	360	341	1.08
12	E	360	341	0.97

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.388
P2	0.000	0.000	0.557
H3	0.000	-1.169	-1.683
H4	-1.012	0.584	-1.683
H5	1.012	0.584	-1.683
H6	0.000	1.237	1.212
H7	-1.071	-0.619	1.212
H8	1.071	-0.619	1.212

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9446	1.2052	1.2052	1.2052	2.8796	2.8796	2.8796
P2	1.9446		2.5259	2.5259	2.5259	1.4002	1.4002	1.4002
H3	1.2052	2.5259		2.0240	2.0240	3.7642	3.1355	3.1355
H4	1.2052	2.5259	2.0240		2.0240	3.1355	3.1355	3.7642
H5	1.2052	2.5259	2.0240	2.0240		3.1355	3.7642	3.1355
H6	2.8796	1.4002	3.7642	3.1355	3.1355		2.1429	2.1429
H7	2.8796	1.4002	3.1355	3.1355	3.7642	2.1429		2.1429
H8	2.8796	1.4002	3.1355	3.7642	3.1355	2.1429	2.1429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.922	B1	P2	H7	117.922
B1	P2	H8	117.922	P2	B1	H3	104.156
P2	B1	H4	104.156	P2	B1	H5	104.156
H3	B1	H4	114.223	H3	B1	H5	114.223
H4	B1	H5	114.223	H6	P2	H7	99.851
H6	P2	H8	99.851	H7	P2	H8	99.851

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

using model chemistry: M06-2X/3-21G*

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	-0.471
2	P	0.094
3	H	0.040
4	H	0.040
5	H	0.040
6	H	0.086
7	H	0.086
8	H	0.086

	x	y	z	Total
	0.000	0.000	4.290	4.290
CHELPG
AIM
ESP

	x	y	z
x	4.790	0.000	0.000
y	0.000	4.779	-0.002
z	0.000	-0.002	6.750

<r²>	51.280
(<r²>)^1/2	7.161

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

using model chemistry: M06-2X/3-21G*

States and conformations

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