CCCBDB calculation results Page

using model chemistry: LSDA/TZVP

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

Energy calculated at LSDA/TZVP

	hartrees
Energy at 0K	-548.998942
Energy at 298.15K
HF Energy	-548.998942
Nuclear repulsion energy	347.080442

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 LSDA/TZVP

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

Geometric Data calculated at LSDA/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at LSDA/TZVP

	hartrees
Energy at 0K	-549.153376
Energy at 298.15K	-549.153396
HF Energy	-549.153376
Nuclear repulsion energy	358.625865

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 LSDA/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1797	1776	0.00
2	A_g	1200	1186	0.00
3	A_g	773	764	0.00
4	A_g	388	384	0.00
5	A_g	207	204	0.00
6	A_u	1304	1289	603.28
7	A_u	930	919	42.40
8	A_u	605	598	83.84
9	A_u	255	252	0.21
10	A_u	138	137	0.05
11	B_g	1317	1302	0.00
12	B_g	762	753	0.00
13	B_g	481	475	0.00
14	B_g	334	330	0.00
15	B_u	1743	1723	334.47
16	B_u	1008	996	217.72
17	B_u	312	309	4.27
18	B_u	159	157	3.19

Unscaled Zero Point Vibrational Energy (zpe) 6856.2 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 6776.7 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 LSDA/TZVP

A	B	C
0.08163	0.07054	0.03820

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

Geometric Data calculated at LSDA/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.154	0.745	0.669
C2	-0.154	-0.745	0.669
C3	-0.154	-0.745	-0.669
C4	0.154	0.745	-0.669
F5	-0.154	1.660	1.552
F6	0.154	-1.660	1.552
F7	0.154	-1.660	-1.552
F8	-0.154	1.660	-1.552

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5216	2.0257	1.3372	1.3083	2.5619	3.2730	2.4210
C2	1.5216		1.3372	2.0257	2.5619	1.3083	2.4210	3.2730
C3	2.0257	1.3372		1.5216	3.2730	2.4210	1.3083	2.5619
C4	1.3372	2.0257	1.5216		2.4210	3.2730	2.5619	1.3083
F5	1.3083	2.5619	3.2730	2.4210		3.3340	4.5546	3.1031
F6	2.5619	1.3083	2.4210	3.2730	3.3340		3.1031	4.5546
F7	3.2730	2.4210	1.3083	2.5619	4.5546	3.1031		3.3340
F8	2.4210	3.2730	2.5619	1.3083	3.1031	4.5546	3.3340

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	129.573
C1	C4	C3	90.000	C1	C4	F8	132.446
C2	C1	C4	90.000	C2	C1	F5	129.573
C2	C3	C4	90.000	C2	C3	F7	132.446
C3	C2	F6	132.446	C3	C4	F8	129.573
C4	C1	F5	132.446	C4	C3	F7	129.573

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.100
2	C	0.100
3	C	0.100
4	C	0.100
5	F	-0.100
6	F	-0.100
7	F	-0.100
8	F	-0.100

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.363	-0.050	0.000
y	-0.050	-44.364	0.000
z	0.000	0.000	-43.797

Traceless
	x	y	z
x	2.718	-0.050	0.000
y	-0.050	-1.784	0.000
z	0.000	0.000	-0.934

Polar
3z²-r²	-1.868
x²-y²	3.001
xy	-0.050
xz	0.000
yz	0.000

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

	x	y	z
x	4.264	0.024	0.000
y	0.024	7.161	0.000
z	0.000	0.000	8.404

<r²> (average value of r²) Å²

<r²>	238.289
(<r²>)^1/2	15.437

	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: LSDA/TZVP

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)