CCCBDB calculation results Page

using model chemistry: HF/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D2D	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

D2D

¹A₁

Conformer 1 (D2H)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-31G*

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D2D)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-447.366916
Energy at 298.15K	-447.367508
HF Energy	-447.366916
Nuclear repulsion energy	203.862883

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1487	1336	0.00
2	A₁	707	635	0.00
3	A₁	335	301	0.00
4	B₁	21	19	0.00
5	B₂	1229	1104	415.16
6	B₂	567	510	64.96
7	E	1468	1319	305.01
7	E	1468	1319	305.01
8	E	680	611	55.46
8	E	680	611	55.46
9	E	182	163	9.09
9	E	182	163	9.09

Unscaled Zero Point Vibrational Energy (zpe) 4502.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 4045.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G*

A	B	C
0.17807	0.06842	0.06842

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.864
B2	0.000	0.000	-0.864
F3	0.000	1.116	1.550
F4	0.000	-1.116	1.550
F5	1.116	0.000	-1.550
F6	-1.116	0.000	-1.550

Atom - Atom Distances (Å)

	B1	B2	F3	F4	F5	F6
B1		1.7288	1.3100	1.3100	2.6600	2.6600
B2	1.7288		2.6600	2.6600	1.3100	1.3100
F3	1.3100	2.6600		2.2323	3.4789	3.4789
F4	1.3100	2.6600	2.2323		3.4789	3.4789
F5	2.6600	1.3100	3.4789	3.4789		2.2323
F6	2.6600	1.3100	3.4789	3.4789	2.2323

picture of Diboron tetrafluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	F5	121.566	B1	B2	F6	121.566
B2	B1	F3	121.566	B2	B1	F4	121.566
F3	B1	F4	116.869	F5	B2	F6	116.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	B	0.622
2	B	0.622
3	F	-0.311
4	F	-0.311
5	F	-0.311
6	F	-0.311

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	z	Total
	0.000	0.000	0.000
CHELPG	0.000	0.000	0.000
AIM	0.000	0.000	0.000
ESP	-0.004	0.009	0.010

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.124	0.000	0.000
y	0.000	-30.124	0.000
z	0.000	0.000	-34.996

Traceless
	x	y	z
x	2.436	0.000	0.000
y	0.000	2.436	0.000
z	0.000	0.000	-4.873

Polar
3z²-r²	-9.746
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.711	0.000	0.000
y	0.000	2.711	0.000
z	0.000	0.000	2.969

<r²> (average value of r²) Å²

<r²>	158.649
(<r²>)^1/2	12.596

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for B2F4 (Diboron tetrafluoride)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (D2D)

All results from a given calculation for B₂F₄ (Diboron tetrafluoride)