CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D4H	¹A_1G
1	2	yes	C2H	¹A_G

Conformer 1 (D4H)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-549.193202
Energy at 298.15K
HF Energy	-549.193202
Nuclear repulsion energy	359.820387

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1892	1715	0.00
2	A_g	1571	1424	0.00
3	A_g	712	645	0.00
4	A_g	633	574	0.00
5	B_1g	746	676	0.00
6	B_1u	1813	1643	3.63
7	B_1u	1053	955	421.01
8	B_1u	320	290	1.92
9	B_2g	740i	671i	0.00
10	B_2u	1615	1464	1108.50
11	B_2u	1067	967	17.00
12	B_2u	274	249	7.89
13	B_3g	842	763	0.00
14	B_3g	244	221	0.00
15	B_3g	4848i	4394i	0.00
16	B_3u	734	665	131.04
17	B_3u	153	138	0.06
18	B_3u	246i	223i	30.17

Unscaled Zero Point Vibrational Energy (zpe) 3917.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 3551.1 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/Def2TZVPP

A	B	C
0.08155	0.07034	0.03777

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.956	0.000
C2	0.000	1.039
C3	-0.956	0.000
C4	0.000	-1.039
F5	2.260	0.000
F6	0.000	2.387
F7	-2.260	0.000
F8	0.000	-2.387

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4121	1.9128	1.4121	1.3034	2.5717	3.2163	2.5717
C2	1.4121		1.4121	2.0777	2.4872	1.3484	2.4872	3.4261
C3	1.9128	1.4121		1.4121	3.2163	2.5717	1.3034	2.5717
C4	1.4121	2.0777	1.4121		2.4872	3.4261	2.4872	1.3484
F5	1.3034	2.4872	3.2163	2.4872		3.2872	4.5197	3.2872
F6	2.5717	1.3484	2.5717	3.4261	3.2872		3.2872	4.7745
F7	3.2163	2.4872	1.3034	2.4872	4.5197	3.2872		3.2872
F8	2.5717	3.4261	2.5717	1.3484	3.2872	4.7745	3.2872

picture of tetrafluorcyclobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	85.268	C1	C2	F6	137.366
C1	C4	C3	85.268	C1	C4	F8	137.366
C2	C1	C4	94.732	C2	C1	F5	132.634
C2	C3	C4	94.732	C2	C3	F7	132.634
C3	C2	F6	137.366	C3	C4	F8	137.366
C4	C1	F5	132.634	C4	C3	F7	132.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.577
2	C	-0.123
3	C	0.577
4	C	-0.123
5	F	-0.189
6	F	-0.265
7	F	-0.189
8	F	-0.265

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	-40.589	0.000	0.000
y	0.000	-38.916	0.000
z	0.000	0.000	-49.985

Traceless
	x	y	z
x	3.862	0.000	0.000
y	0.000	6.371	0.000
z	0.000	0.000	-10.233

Polar
3z²-r²	-20.466
x²-y²	-1.673
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	4.341	0.000	0.000
y	0.000	6.699	0.000
z	0.000	0.000	7.203

<r²> (average value of r²) Å²

<r²>	239.676
(<r²>)^1/2	15.481

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-549.252308
Energy at 298.15K	-549.252600
HF Energy	-549.252308
Nuclear repulsion energy	358.272968

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2062	1869	0.00
2	A_g	1368	1240	0.00
3	A_g	709	643	0.00
4	A_g	261	237	0.00
5	A_g	123	111	0.00
6	A_u	1467	1330	570.71
7	A_u	1031	935	87.89
8	A_u	755	684	23.81
9	A_u	251	228	0.34
10	A_u	180	163	0.04
11	B_g	1509	1368	0.00
12	B_g	843	765	0.00
13	B_g	580	525	0.00
14	B_g	510	462	0.00
15	B_u	2060	1867	142.18
16	B_u	1073	972	227.30
17	B_u	335	304	9.65
18	B_u	227	206	1.66

Unscaled Zero Point Vibrational Energy (zpe) 7672.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 6954.3 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/Def2TZVPP

A	B	C
0.07727	0.07263	0.03748

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.754	0.650
C2	-0.125	-0.754	0.650
C3	-0.125	-0.754	-0.650
C4	0.125	0.754	-0.650
F5	-0.125	1.649	1.555
F6	0.125	-1.649	1.555
F7	0.125	-1.649	-1.555
F8	-0.125	1.649	-1.555

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5293	2.0077	1.3009	1.2966	2.5676	3.2617	2.3932
C2	1.5293		1.3009	2.0077	2.5676	1.2966	2.3932	3.2617
C3	2.0077	1.3009		1.5293	3.2617	2.3932	1.2966	2.5676
C4	1.3009	2.0077	1.5293		2.3932	3.2617	2.5676	1.2966
F5	1.2966	2.5676	3.2617	2.3932		3.3068	4.5397	3.1102
F6	2.5676	1.2966	2.3932	3.2617	3.3068		3.1102	4.5397
F7	3.2617	2.3932	1.2966	2.5676	4.5397	3.1102		3.3068
F8	2.3932	3.2617	2.5676	1.2966	3.1102	4.5397	3.3068

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	130.446
C1	C4	C3	90.000	C1	C4	F8	134.246
C2	C1	C4	90.000	C2	C1	F5	130.446
C2	C3	C4	90.000	C2	C3	F7	134.246
C3	C2	F6	134.246	C3	C4	F8	130.446
C4	C1	F5	134.246	C4	C3	F7	130.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.240
2	C	0.240
3	C	0.240
4	C	0.240
5	F	-0.240
6	F	-0.240
7	F	-0.240
8	F	-0.240

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	-40.118	-0.097	0.000
y	-0.097	-44.625	0.000
z	0.000	0.000	-44.126

Traceless
	x	y	z
x	4.258	-0.097	0.000
y	-0.097	-2.503	0.000
z	0.000	0.000	-1.755

Polar
3z²-r²	-3.510
x²-y²	4.507
xy	-0.097
xz	0.000
yz	0.000

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

	x	y	z
x	4.029	0.081	0.000
y	0.081	5.802	0.000
z	0.000	0.000	7.411

<r²> (average value of r²) Å²

<r²>	241.318
(<r²>)^1/2	15.534

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

	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: HF/Def2TZVPP

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)