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 wB97X-D/TZVP

	hartrees
Energy at 0K	-551.582773
Energy at 298.15K
HF Energy	-551.582773
Nuclear repulsion energy	355.944408

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1766	1686	0.00
2	A_g	1444	1379	0.00
3	A_g	668	638	0.00
4	A_g	586	560	0.00
5	B_1g	676	645	0.00
6	B_1u	1705	1628	0.80
7	B_1u	983	938	378.26
8	B_1u	298	285	1.85
9	B_2g	730i	697i	0.00
10	B_2u	1527	1458	989.66
11	B_2u	1001	956	34.61
12	B_2u	252	241	5.24
13	B_3g	3178	3035	0.00
14	B_3g	778	743	0.00
15	B_3g	223	213	0.00
16	B_3u	617	589	89.48
17	B_3u	129	123	0.04
18	B_3u	268i	256i	30.71

Unscaled Zero Point Vibrational Energy (zpe) 7415.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 7081.7 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 wB97X-D/TZVP

A	B	C
0.08014	0.06860	0.03696

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.051
C2	0.956	0.000
C3	0.000	-1.051
C4	-0.956	0.000
F5	0.000	2.409
F6	2.269	0.000
F7	0.000	-2.409
F8	-2.269	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4212	2.1026	1.4212	1.3579	2.5009	3.4606	2.5009
C2	1.4212		1.4212	1.9125	2.5921	1.3130	2.5921	3.2255
C3	2.1026	1.4212		1.4212	3.4606	2.5009	1.3579	2.5009
C4	1.4212	1.9125	1.4212		2.5921	3.2255	2.5921	1.3130
F5	1.3579	2.5921	3.4606	2.5921		3.3097	4.8185	3.3097
F6	2.5009	1.3130	2.5009	3.2255	3.3097		3.3097	4.5384
F7	3.4606	2.5921	1.3579	2.5921	4.8185	3.3097		3.3097
F8	2.5009	3.2255	2.5009	1.3130	3.3097	4.5384	3.3097

picture of tetrafluorcyclobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.422	C1	C2	F6	132.289
C1	C4	C3	95.422	C1	C4	F8	132.289
C2	C1	C4	84.578	C2	C1	F5	137.711
C2	C3	C4	84.578	C2	C3	F7	137.711
C3	C2	F6	132.289	C3	C4	F8	132.289
C4	C1	F5	137.711	C4	C3	F7	137.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	0.391
3	C	-0.127
4	C	0.391
5	F	-0.171
6	F	-0.093
7	F	-0.171
8	F	-0.093

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	-40.746	0.000	0.000
y	0.000	-38.932	0.000
z	0.000	0.000	-49.511

Traceless
	x	y	z
x	3.475	0.000	0.000
y	0.000	6.196	0.000
z	0.000	0.000	-9.671

Polar
3z²-r²	-19.343
x²-y²	-1.814
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	4.233	0.000	0.000
y	0.000	7.446	0.000
z	0.000	0.000	7.828

<r²> (average value of r²) Å²

<r²>	244.239
(<r²>)^1/2	15.628

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-551.649742
Energy at 298.15K	-551.649862
HF Energy	-551.649742
Nuclear repulsion energy	356.559757

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1881	1796	0.00
2	A_g	1239	1184	0.00
3	A_g	734	701	0.00
4	A_g	332	317	0.00
5	A_g	200	191	0.00
6	A_u	1332	1272	608.08
7	A_u	949	907	55.36
8	A_u	627	599	74.34
9	A_u	250	238	0.20
10	A_u	153	146	0.04
11	B_g	1363	1302	0.00
12	B_g	789	753	0.00
13	B_g	496	474	0.00
14	B_g	406	388	0.00
15	B_u	1849	1766	249.60
16	B_u	1014	968	224.67
17	B_u	320	305	6.58
18	B_u	181	173	3.03

Unscaled Zero Point Vibrational Energy (zpe) 7057.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 6739.7 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 wB97X-D/TZVP

A	B	C
0.07908	0.07048	0.03750

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.136	0.757	0.662
C2	-0.136	-0.757	0.662
C3	-0.136	-0.757	-0.662
C4	0.136	0.757	-0.662
F5	-0.136	1.664	1.571
F6	0.136	-1.664	1.571
F7	0.136	-1.664	-1.571
F8	-0.136	1.664	-1.571

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5383	2.0297	1.3241	1.3134	2.5865	3.2941	2.4262
C2	1.5383		1.3241	2.0297	2.5865	1.3134	2.4262	3.2941
C3	2.0297	1.3241		1.5383	3.2941	2.4262	1.3134	2.5865
C4	1.3241	2.0297	1.5383		2.4262	3.2941	2.5865	1.3134
F5	1.3134	2.5865	3.2941	2.4262		3.3401	4.5862	3.1427
F6	2.5865	1.3134	2.4262	3.2941	3.3401		3.1427	4.5862
F7	3.2941	2.4262	1.3134	2.5865	4.5862	3.1427		3.3401
F8	2.4262	3.2941	2.5865	1.3134	3.1427	4.5862	3.3401

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	130.029
C1	C4	C3	90.000	C1	C4	F8	133.815
C2	C1	C4	90.000	C2	C1	F5	130.029
C2	C3	C4	90.000	C2	C3	F7	133.815
C3	C2	F6	133.815	C3	C4	F8	130.029
C4	C1	F5	133.815	C4	C3	F7	130.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	0.141
3	C	0.141
4	C	0.141
5	F	-0.141
6	F	-0.141
7	F	-0.141
8	F	-0.141

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	-40.663	-0.029	0.000
y	-0.029	-44.446	0.000
z	0.000	0.000	-43.939

Traceless
	x	y	z
x	3.529	-0.029	0.000
y	-0.029	-2.145	0.000
z	0.000	0.000	-1.384

Polar
3z²-r²	-2.768
x²-y²	3.782
xy	-0.029
xz	0.000
yz	0.000

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

	x	y	z
x	4.049	0.006	0.000
y	0.006	6.358	0.000
z	0.000	0.000	8.000

<r²> (average value of r²) Å²

<r²>	241.798
(<r²>)^1/2	15.550

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)