CCCBDB calculation results Page

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-543.193935
Energy at 298.15K
HF Energy	-543.193935
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 PBE1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-543.499427
Energy at 298.15K	-543.499043
HF Energy	-543.499427
Nuclear repulsion energy	344.231942

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1999	1763	0.00
2	A_g	1311	1156	0.00
3	A_g	659	581	0.00
4	A_g	271	239	0.00
5	A_g	235	207	0.00
6	A_u	1469	1296	199.18
7	A_u	955	842	5.73
8	A_u	567	500	0.00
9	A_u	238	210	0.23
10	A_u	153	135	0.00
11	B_g	1561	1377	0.00
12	B_g	740	653	0.00
13	B_g	505	445	0.00
14	B_g	440	388	0.00
15	B_u	1971	1739	55.29
16	B_u	1044	921	50.34
17	B_u	300	264	5.12
18	B_u	211	186	0.26

Unscaled Zero Point Vibrational Energy (zpe) 7313.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 6451.0 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 PBE1PBE/STO-3G

A	B	C
0.07161	0.06668	0.03453

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.807	0.677
C2	0.000	-0.807	0.677
C3	0.000	-0.807	-0.677
C4	-0.000	0.807	-0.677
F5	0.000	1.708	1.676
F6	-0.000	-1.708	1.676
F7	-0.000	-1.708	-1.676
F8	0.000	1.708	-1.676

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6140	2.1065	1.3537	1.3450	2.7057	3.4435	2.5192
C2	1.6140		1.3537	2.1065	2.7057	1.3450	2.5192	3.4435
C3	2.1065	1.3537		1.6140	3.4435	2.5192	1.3450	2.7057
C4	1.3537	2.1065	1.6140		2.5192	3.4435	2.7057	1.3450
F5	1.3450	2.7057	3.4435	2.5192		3.4150	4.7850	3.3517
F6	2.7057	1.3450	2.5192	3.4435	3.4150		3.3517	4.7850
F7	3.4435	2.5192	1.3450	2.7057	4.7850	3.3517		3.4150
F8	2.5192	3.4435	2.7057	1.3450	3.3517	4.7850	3.4150

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	132.032
C1	C4	C3	90.000	C1	C4	F8	137.968
C2	C1	C4	90.000	C2	C1	F5	132.032
C2	C3	C4	90.000	C2	C3	F7	137.968
C3	C2	F6	137.968	C3	C4	F8	132.032
C4	C1	F5	137.968	C4	C3	F7	132.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	0.044
3	C	0.044
4	C	0.044
5	F	-0.044
6	F	-0.044
7	F	-0.044
8	F	-0.044

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.654	-0.000	0.000
y	-0.000	-36.408	0.000
z	0.000	0.000	-36.541

Traceless
	x	y	z
x	0.821	-0.000	0.000
y	-0.000	-0.310	0.000
z	0.000	0.000	-0.510

Polar
3z²-r²	-1.021
x²-y²	0.754
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	0.906	0.000	0.000
y	0.000	4.092	0.000
z	0.000	0.000	5.735

<r²> (average value of r²) Å²

<r²>	255.302
(<r²>)^1/2	15.978

	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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)