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	hartrees
Energy at 0K	-367.960286
Energy at 298.15K	-367.966836
HF Energy	-367.960286
Nuclear repulsion energy	59.078824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2539	2407	26.49
2	A₁	2489	2359	37.09
3	A₁	1112	1054	4.01
4	A₁	1056	1001	168.17
5	A₁	534	506	0.72
6	A₂	222	210	0.00
7	E	2585	2450	90.24
7	E	2585	2450	90.24
8	E	2541	2409	8.29
8	E	2541	2409	8.26
9	E	1177	1115	9.93
9	E	1177	1115	9.97
10	E	1168	1107	0.52
10	E	1168	1107	0.52
11	E	865	820	1.93
11	E	865	820	1.93
12	E	404	383	0.86
12	E	404	383	0.87

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.383
P2	0.000	0.000	0.557
H3	0.000	-1.172	-1.690
H4	-1.015	0.586	-1.690
H5	1.015	0.586	-1.690
H6	0.000	1.242	1.212
H7	-1.076	-0.621	1.212
H8	1.076	-0.621	1.212

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9402	1.2112	1.2112	1.2112	2.8769	2.8769	2.8769
P2	1.9402		2.5337	2.5337	2.5337	1.4040	1.4040	1.4040
H3	1.2112	2.5337		2.0298	2.0298	3.7741	3.1429	3.1429
H4	1.2112	2.5337	2.0298		2.0298	3.1429	3.1429	3.7741
H5	1.2112	2.5337	2.0298	2.0298		3.1429	3.7741	3.1429
H6	2.8769	1.4040	3.7741	3.1429	3.1429		2.1510	2.1510
H7	2.8769	1.4040	3.1429	3.1429	3.7741	2.1510		2.1510
H8	2.8769	1.4040	3.1429	3.7741	3.1429	2.1510	2.1510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.805	B1	P2	H7	117.805
B1	P2	H8	117.805	P2	B1	H3	104.643
P2	B1	H4	104.643	P2	B1	H5	104.643
H3	B1	H4	113.838	H3	B1	H5	113.838
H4	B1	H5	113.838	H6	P2	H7	99.999
H6	P2	H8	99.999	H7	P2	H8	99.999

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

using model chemistry: wB97X-D/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	-0.486
2	P	0.103
3	H	0.040
4	H	0.040
5	H	0.040
6	H	0.088
7	H	0.088
8	H	0.088

	x	y	z	Total
	0.000	0.000	4.390	4.390
CHELPG
AIM
ESP

	x	y	z
x	4.923	0.000	0.000
y	0.000	4.926	-0.002
z	0.000	-0.002	6.851

<r²>	51.373
(<r²>)^1/2	7.168

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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