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	hartrees
Energy at 0K	-369.802373
Energy at 298.15K	-369.808914
HF Energy	-369.802373
Nuclear repulsion energy	59.202938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2496	2388	32.34
2	A₁	2449	2343	40.49
3	A₁	1105	1057	20.20
4	A₁	1026	982	183.73
5	A₁	531	508	2.04
6	A₂	235	225	0.00
7	E	2535	2425	136.63
7	E	2535	2425	136.58
8	E	2503	2395	0.02
8	E	2503	2395	0.02
9	E	1161	1111	6.63
9	E	1161	1111	6.63
10	E	1142	1092	2.16
10	E	1142	1092	2.19
11	E	842	806	3.65
11	E	842	806	3.63
12	E	393	376	0.17
12	E	393	376	0.17

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.384
P2	0.000	0.000	0.553
H3	0.000	-1.173	-1.669
H4	-1.016	0.586	-1.669
H5	1.016	0.586	-1.669
H6	0.000	1.243	1.209
H7	-1.077	-0.622	1.209
H8	1.077	-0.622	1.209

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9373	1.2068	1.2068	1.2068	2.8753	2.8753	2.8753
P2	1.9373		2.5128	2.5128	2.5128	1.4054	1.4054	1.4054
H3	1.2068	2.5128		2.0311	2.0311	3.7574	3.1215	3.1215
H4	1.2068	2.5128	2.0311		2.0311	3.1215	3.1215	3.7574
H5	1.2068	2.5128	2.0311	2.0311		3.1215	3.7574	3.1215
H6	2.8753	1.4054	3.7574	3.1215	3.1215		2.1535	2.1535
H7	2.8753	1.4054	3.1215	3.1215	3.7574	2.1535		2.1535
H8	2.8753	1.4054	3.1215	3.7574	3.1215	2.1535	2.1535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.792	B1	P2	H7	117.792
B1	P2	H8	117.792	P2	B1	H3	103.663
P2	B1	H4	103.663	P2	B1	H5	103.663
H3	B1	H4	114.602	H3	B1	H5	114.602
H4	B1	H5	114.602	H6	P2	H7	100.015
H6	P2	H8	100.015	H7	P2	H8	100.015

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

using model chemistry: wB97X-D/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	B	0.087
2	P	-0.119
3	H	-0.107
4	H	-0.107
5	H	-0.107
6	H	0.118
7	H	0.118
8	H	0.118

	x	y	z
x	6.329	0.000	0.000
y	0.000	6.329	-0.000
z	0.000	-0.000	8.516

<r²>	50.965
(<r²>)^1/2	7.139

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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