CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D2D)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-102.578569
Energy at 298.15K	-102.578935
Nuclear repulsion energy	104.754011

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1400	1352	0.00
2	A₁	668	646	0.00
3	A₁	314	303	0.00
4	B₁	9	9	0.00
5	B₂	1139	1100	349.55
6	B₂	528	510	57.20
7	E	1374	1327	299.37
7	E	1374	1327	299.37
8	E	618	597	35.47
8	E	618	597	35.47
9	E	167	161	6.56
9	E	167	161	6.56

Unscaled Zero Point Vibrational Energy (zpe) 4187.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4043.7 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 B3LYP/CEP-31G*

A	B	C
0.17168	0.06649	0.06649

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.876
B2	0.000	0.000	-0.876
F3	0.000	1.137	1.571
F4	0.000	-1.137	1.571
F5	1.137	0.000	-1.571
F6	-1.137	0.000	-1.571

Atom - Atom Distances (Å)

	B1	B2	F3	F4	F5	F6
B1		1.7518	1.3324	1.3324	2.6981	2.6981
B2	1.7518		2.6981	2.6981	1.3324	1.3324
F3	1.3324	2.6981		2.2734	3.5294	3.5294
F4	1.3324	2.6981	2.2734		3.5294	3.5294
F5	2.6981	1.3324	3.5294	3.5294		2.2734
F6	2.6981	1.3324	3.5294	3.5294	2.2734

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	121.445	B1	B2	F6	121.445
B2	B1	F3	121.445	B2	B1	F4	121.445
F3	B1	F4	117.111	F5	B2	F6	117.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	B	0.251
2	B	0.251
3	F	-0.126
4	F	-0.126
5	F	-0.126
6	F	-0.126

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	-30.752	0.000	0.000
y	0.000	-30.752	0.000
z	0.000	0.000	-35.024

Traceless
	x	y	z
x	2.136	0.000	0.000
y	0.000	2.136	0.000
z	0.000	0.000	-4.272

Polar
3z²-r²	-8.544
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	3.241	0.000	0.000
y	0.000	3.241	0.000
z	0.000	0.000	3.771

<r²> (average value of r²) Å²

<r²>	129.984
(<r²>)^1/2	11.401

	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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (D2D)

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