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	hartrees
Energy at 0K	-369.799350
Energy at 298.15K	-369.805830
HF Energy	-369.799350
Nuclear repulsion energy	58.948652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2474	2387	27.58
2	A₁	2453	2368	46.16
3	A₁	1107	1069	14.96
4	A₁	1034	998	203.66
5	A₁	504	486	1.13
6	A₂	241	233	0.00
7	E	2554	2464	112.93
7	E	2554	2464	112.93
8	E	2463	2377	17.55
8	E	2463	2377	17.56
9	E	1162	1122	7.56
9	E	1162	1122	7.56
10	E	1135	1095	3.78
10	E	1135	1095	3.78
11	E	839	810	4.87
11	E	839	810	4.87
12	E	377	364	0.01
12	E	377	364	0.01

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.395
P2	0.000	0.000	0.555
H3	0.000	-1.174	-1.675
H4	-1.016	0.587	-1.675
H5	1.016	0.587	-1.675
H6	0.000	1.241	1.226
H7	-1.075	-0.620	1.226
H8	1.075	-0.620	1.226

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9503	1.2064	1.2064	1.2064	2.9002	2.9002	2.9002
P2	1.9503		2.5197	2.5197	2.5197	1.4106	1.4106	1.4106
H3	1.2064	2.5197		2.0328	2.0328	3.7741	3.1425	3.1425
H4	1.2064	2.5197	2.0328		2.0328	3.1425	3.1425	3.7741
H5	1.2064	2.5197	2.0328	2.0328		3.1425	3.7741	3.1425
H6	2.9002	1.4106	3.7741	3.1425	3.1425		2.1490	2.1490
H7	2.9002	1.4106	3.1425	3.1425	3.7741	2.1490		2.1490
H8	2.9002	1.4106	3.1425	3.7741	3.1425	2.1490	2.1490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.409	B1	P2	H7	118.409
B1	P2	H8	118.409	P2	B1	H3	103.389
P2	B1	H4	103.389	P2	B1	H5	103.389
H3	B1	H4	114.807	H3	B1	H5	114.807
H4	B1	H5	114.807	H6	P2	H7	99.235
H6	P2	H8	99.235	H7	P2	H8	99.235

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.082
2	P	-0.061
3	H	-0.056
4	H	-0.056
5	H	-0.056
6	H	0.104
7	H	0.104
8	H	0.104

<r²>	51.028
(<r²>)^1/2	7.143

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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