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	hartrees
Energy at 0K	-369.587129
Energy at 298.15K	-369.593582
HF Energy	-369.587129
Nuclear repulsion energy	59.125659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2410	2394	21.91
2	A₁	2386	2370	52.46
3	A₁	1046	1040	3.72
4	A₁	978	971	170.05
5	A₁	556	553	6.64
6	A₂	239	238	0.00
7	E	2491	2475	95.46
7	E	2491	2475	95.48
8	E	2397	2381	10.83
8	E	2397	2381	10.84
9	E	1104	1096	5.18
9	E	1104	1096	5.17
10	E	1083	1076	1.21
10	E	1083	1076	1.21
11	E	801	796	4.35
11	E	801	796	4.35
12	E	373	370	0.01
12	E	373	370	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.376
P2	0.000	0.000	0.547
H3	0.000	-1.179	-1.664
H4	-1.021	0.590	-1.664
H5	1.021	0.590	-1.664
H6	0.000	1.250	1.225
H7	-1.083	-0.625	1.225
H8	1.083	-0.625	1.225

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9229	1.2137	1.2137	1.2137	2.8857	2.8857	2.8857
P2	1.9229		2.5053	2.5053	2.5053	1.4220	1.4220	1.4220
H3	1.2137	2.5053		2.0423	2.0423	3.7741	3.1340	3.1340
H4	1.2137	2.5053	2.0423		2.0423	3.1340	3.1340	3.7741
H5	1.2137	2.5053	2.0423	2.0423		3.1340	3.7741	3.1340
H6	2.8857	1.4220	3.7741	3.1340	3.1340		2.1650	2.1650
H7	2.8857	1.4220	3.1340	3.1340	3.7741	2.1650		2.1650
H8	2.8857	1.4220	3.1340	3.7741	3.1340	2.1650	2.1650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.476	B1	P2	H7	118.476
B1	P2	H8	118.476	P2	B1	H3	103.704
P2	B1	H4	103.704	P2	B1	H5	103.704
H3	B1	H4	114.570	H3	B1	H5	114.570
H4	B1	H5	114.570	H6	P2	H7	99.150
H6	P2	H8	99.150	H7	P2	H8	99.150

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.161
2	P	0.272
3	H	-0.129
4	H	-0.129
5	H	-0.129
6	H	-0.015
7	H	-0.015
8	H	-0.015

<r²>	50.992
(<r²>)^1/2	7.141

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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