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	hartrees
Energy at 0K	-369.800494
Energy at 298.15K	-369.807035
HF Energy	-369.800494
Nuclear repulsion energy	59.380997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2519	2519	33.96
2	A₁	2445	2445	39.87
3	A₁	1106	1106	12.49
4	A₁	1029	1029	187.71
5	A₁	539	539	3.01
6	A₂	238	238	0.00
7	E	2537	2537	104.39
7	E	2537	2537	104.36
8	E	2516	2516	30.58
8	E	2516	2516	30.61
9	E	1162	1162	6.04
9	E	1162	1162	6.04
10	E	1144	1144	2.38
10	E	1144	1144	2.37
11	E	843	843	4.35
11	E	843	843	4.33
12	E	390	390	0.12
12	E	390	390	0.12

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.377
P2	0.000	0.000	0.551
H3	0.000	-1.172	-1.664
H4	-1.015	0.586	-1.664
H5	1.015	0.586	-1.664
H6	0.000	1.240	1.206
H7	-1.074	-0.620	1.206
H8	1.074	-0.620	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9281	1.2065	1.2065	1.2065	2.8652	2.8652	2.8652
P2	1.9281		2.5058	2.5058	2.5058	1.4025	1.4025	1.4025
H3	1.2065	2.5058		2.0297	2.0297	3.7488	3.1134	3.1134
H4	1.2065	2.5058	2.0297		2.0297	3.1134	3.1134	3.7488
H5	1.2065	2.5058	2.0297	2.0297		3.1134	3.7488	3.1134
H6	2.8652	1.4025	3.7488	3.1134	3.1134		2.1482	2.1482
H7	2.8652	1.4025	3.1134	3.1134	3.7488	2.1482		2.1482
H8	2.8652	1.4025	3.1134	3.7488	3.1134	2.1482	2.1482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.830	B1	P2	H7	117.830
B1	P2	H8	117.830	P2	B1	H3	103.756
P2	B1	H4	103.756	P2	B1	H5	103.756
H3	B1	H4	114.531	H3	B1	H5	114.531
H4	B1	H5	114.531	H6	P2	H7	99.967
H6	P2	H8	99.967	H7	P2	H8	99.967

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.855
2	P	0.315
3	H	0.112
4	H	0.112
5	H	0.112
6	H	0.068
7	H	0.068
8	H	0.068

	x	y	z	Total
	0.000	0.000	4.092	4.092
CHELPG
AIM
ESP

	x	y	z
x	6.183	0.000	0.000
y	0.000	6.183	-0.000
z	0.000	-0.000	8.384

<r²>	50.727
(<r²>)^1/2	7.122

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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