CCCBDB calculation results Page

using model chemistry: HF/TZVP

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/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D2D)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-447.549881
Energy at 298.15K	-447.550482
HF Energy	-447.549881
Nuclear repulsion energy	204.297086

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1482	1347	0.00
2	A₁	709	644	0.00
3	A₁	334	304	0.00
4	B₁	4	4	0.00
5	B₂	1234	1121	453.80
6	B₂	574	522	72.34
7	E	1464	1330	356.70
7	E	1464	1330	356.70
8	E	684	622	60.40
8	E	684	622	60.40
9	E	184	167	10.55
9	E	184	167	10.55

Unscaled Zero Point Vibrational Energy (zpe) 4500.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4088.8 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/TZVP

A	B	C
0.17914	0.06858	0.06858

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

Geometric Data calculated at HF/TZVP

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.866
B2	0.000	0.000	-0.866
F3	0.000	1.113	1.549
F4	0.000	-1.113	1.549
F5	1.113	0.000	-1.549
F6	-1.113	0.000	-1.549

Atom - Atom Distances (Å)

	B1	B2	F3	F4	F5	F6
B1		1.7321	1.3055	1.3055	2.6588	2.6588
B2	1.7321		2.6588	2.6588	1.3055	1.3055
F3	1.3055	2.6588		2.2256	3.4742	3.4742
F4	1.3055	2.6588	2.2256		3.4742	3.4742
F5	2.6588	1.3055	3.4742	3.4742		2.2256
F6	2.6588	1.3055	3.4742	3.4742	2.2256

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	121.526	B1	B2	F6	121.526
B2	B1	F3	121.526	B2	B1	F4	121.526
F3	B1	F4	116.949	F5	B2	F6	116.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	B	0.551
2	B	0.551
3	F	-0.275
4	F	-0.275
5	F	-0.275
6	F	-0.275

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.011	0.000	0.000
y	0.000	-31.011	0.000
z	0.000	0.000	-36.080

Traceless
	x	y	z
x	2.535	0.000	0.000
y	0.000	2.535	0.000
z	0.000	0.000	-5.069

Polar
3z²-r²	-10.138
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	2.936	0.000	0.000
y	0.000	2.936	0.000
z	0.000	0.000	3.212

<r²> (average value of r²) Å²

<r²>	158.842
(<r²>)^1/2	12.603

	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/TZVP

States and conformations

Conformer 1 (D2H)

Conformer 2 (D2D)

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