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	hartrees
Energy at 0K	-369.778601
Energy at 298.15K
HF Energy	-369.778601
Nuclear repulsion energy	59.458026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2464	2375	31.49
2	A₁	2454	2366	38.63
3	A₁	1089	1050	3.57
4	A₁	1016	980	188.29
5	A₁	556	536	5.84
6	A₂	244	235	0.00
7	E	2536	2445	108.89
7	E	2536	2445	108.90
8	E	2473	2384	7.26
8	E	2473	2384	7.26
9	E	1144	1103	6.26
9	E	1144	1103	6.26
10	E	1126	1085	1.96
10	E	1126	1085	1.96
11	E	830	800	4.57
11	E	830	800	4.57
12	E	383	369	0.04
12	E	383	369	0.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.371
P2	0.000	0.000	0.547
H3	0.000	-1.172	-1.659
H4	-1.015	0.586	-1.659
H5	1.015	0.586	-1.659
H6	0.000	1.241	1.211
H7	-1.075	-0.621	1.211
H8	1.075	-0.621	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9175	1.2072	1.2072	1.2072	2.8643	2.8643	2.8643
P2	1.9175		2.4980	2.4980	2.4980	1.4076	1.4076	1.4076
H3	1.2072	2.4980		2.0304	2.0304	3.7497	3.1137	3.1137
H4	1.2072	2.4980	2.0304		2.0304	3.1137	3.1137	3.7497
H5	1.2072	2.4980	2.0304	2.0304		3.1137	3.7497	3.1137
H6	2.8643	1.4076	3.7497	3.1137	3.1137		2.1499	2.1499
H7	2.8643	1.4076	3.1137	3.1137	3.7497	2.1499		2.1499
H8	2.8643	1.4076	3.1137	3.7497	3.1137	2.1499	2.1499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.139	B1	P2	H7	118.139
B1	P2	H8	118.139	P2	B1	H3	103.822
P2	B1	H4	103.822	P2	B1	H5	103.822
H3	B1	H4	114.481	H3	B1	H5	114.481
H4	B1	H5	114.481	H6	P2	H7	99.576
H6	P2	H8	99.576	H7	P2	H8	99.576

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

using model chemistry: B3PW91/cc-pV(T+d)Z

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	-0.456
2	P	0.249
3	H	0.023
4	H	0.023
5	H	0.023
6	H	0.047
7	H	0.047
8	H	0.047

	x	y	z	Total
	0.000	0.000	3.984	3.984
CHELPG
AIM
ESP

<r²>	50.504
(<r²>)^1/2	7.107

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

using model chemistry: B3PW91/cc-pV(T+d)Z

States and conformations

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