CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2H	¹A_G

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_G

Conformer 1 (D4H)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-551.819386
Energy at 298.15K	-551.819432
HF Energy	-551.819386
Nuclear repulsion energy	355.509051

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1815	1756	0.00
2	A_g	1200	1161	0.00
3	A_g	732	708	0.00
4	A_g	348	336	0.00
5	A_g	204	198	0.00
6	A_u	1283	1241	575.19
7	A_u	924	894	50.23
8	A_u	634	613	84.22
9	A_u	246	238	0.14
10	A_u	151	147	0.13
11	B_g	1319	1276	0.00
12	B_g	770	745	0.00
13	B_g	491	475	0.00
14	B_g	356	345	0.00
15	B_u	1778	1720	277.78
16	B_u	987	954	217.12
17	B_u	313	303	4.78
18	B_u	173	167	4.05

Unscaled Zero Point Vibrational Energy (zpe) 6862.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 6639.0 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/aug-cc-pVTZ

A	B	C
0.07937	0.06962	0.03736

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.761	0.665
C2	-0.135	-0.761	0.665
C3	-0.135	-0.761	-0.665
C4	0.135	0.761	-0.665
F5	-0.135	1.671	1.579
F6	0.135	-1.671	1.579
F7	0.135	-1.671	-1.579
F8	-0.135	1.671	-1.579

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5460	2.0389	1.3293	1.3179	2.5980	3.3089	2.4363
C2	1.5460		1.3293	2.0389	2.5980	1.3179	2.4363	3.3089
C3	2.0389	1.3293		1.5460	3.3089	2.4363	1.3179	2.5980
C4	1.3293	2.0389	1.5460		2.4363	3.3089	2.5980	1.3179
F5	1.3179	2.5980	3.3089	2.4363		3.3521	4.6058	3.1587
F6	2.5980	1.3179	2.4363	3.3089	3.3521		3.1587	4.6058
F7	3.3089	2.4363	1.3179	2.5980	4.6058	3.1587		3.3521
F8	2.4363	3.3089	2.5980	1.3179	3.1587	4.6058	3.3521

picture of tetrafluorcyclobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	130.067
C1	C4	C3	90.000	C1	C4	F8	133.952
C2	C1	C4	90.000	C2	C1	F5	130.067
C2	C3	C4	90.000	C2	C3	F7	133.952
C3	C2	F6	133.952	C3	C4	F8	130.067
C4	C1	F5	133.952	C4	C3	F7	130.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.307
2	C	0.307
3	C	0.307
4	C	0.307
5	F	-0.307
6	F	-0.307
7	F	-0.307
8	F	-0.307

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.254	0.061	0.000
y	0.061	-44.883	0.000
z	0.000	0.000	-44.164

Traceless
	x	y	z
x	3.269	0.061	0.000
y	0.061	-2.174	0.000
z	0.000	0.000	-1.095

Polar
3z²-r²	-2.191
x²-y²	3.629
xy	0.061
xz	0.000
yz	0.000

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

	x	y	z
x	5.164	0.174	0.000
y	0.174	7.789	0.000
z	0.000	0.000	8.878

<r²> (average value of r²) Å²

<r²>	242.993
(<r²>)^1/2	15.588

	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 C4F4 (tetrafluorcyclobutadiene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)