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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₂
1	2	yes	D2D	²B₂

	hartrees
Energy at 0K	-26.787975
Energy at 298.15K
HF Energy	-26.787975
Nuclear repulsion energy	10.413154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3065	4.96
2	A₁	2479	2479	15.93
3	A₁	1491	1491	19.97
4	A₁	1250	1250	0.19
5	A₂	373i	373i	0.00
6	B₁	3199	3199	7.64
7	B₁	1239	1239	0.09
8	B₂	2146	2146	168.51
9	B₂	850	850	0.31

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.107
H2	0.000	0.705	-0.941
H3	0.000	-0.705	-0.941
H4	-1.016	0.000	0.675
H5	1.016	0.000	0.675

	B1	H2	H3	H4	H5
B1		1.2629	1.2629	1.1637	1.1637
H2	1.2629		1.4104	2.0345	2.0345
H3	1.2629	1.4104		2.0345	2.0345
H4	1.1637	2.0345	2.0345		2.0312
H5	1.1637	2.0345	2.0345	2.0312

All results from a given calculation for BH₄ (borohydride)

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

	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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	67.890	H2	B1	H4	113.889
H2	B1	H5	113.889	H3	B1	H4	113.889
H3	B1	H5	113.889	H4	B1	H5	121.560

	hartrees
Energy at 0K	-26.791365
Energy at 298.15K	-26.793778
HF Energy	-26.791365
Nuclear repulsion energy	10.481443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2683	2683	0.00
2	A₁	1340	1340	0.00
3	B₁	1451	1451	0.00
4	B₂	2670	2670	59.00
5	B₂	1100	1100	14.81
6	E	2813	2813	95.27
6	E	2813	2813	95.27
7	E	484	484	276.56
7	E	484	484	276.56

	B1	H2	H3	H4	H5
B1		1.1978	1.1978	1.1978	1.1978
H2	1.1978		2.2195	1.8099	1.8099
H3	1.1978	2.2195		1.8099	1.8099
H4	1.1978	1.8099	1.8099		2.2195
H5	1.1978	1.8099	1.8099	2.2195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	B1	H3	135.790	H2	B1	H4	98.141
H2	B1	H5	98.141	H3	B1	H4	98.141
H3	B1	H5	98.141	H4	B1	H5	135.790

Number	Element	Mulliken
1	B	-0.087
2	H	0.087
3	H	0.087
4	H	-0.043
5	H	-0.043

	x	y	z	Total
	0.000	0.000	-1.405	1.405
CHELPG
AIM
ESP

<r²>	10.959
(<r²>)^1/2	3.310

Number	Element	Mulliken
1	B	-0.131
2	H	0.033
3	H	0.033
4	H	0.033
5	H	0.033

All results from a given calculation for BH4 (borohydride)

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D2D)

All results from a given calculation for BH₄ (borohydride)