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/6-31G*

	hartrees
Energy at 0K	-551.362215
Energy at 298.15K
HF Energy	-551.362215
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1782	1691	0.00
2	A_g	1466	1390	0.00
3	A_g	672	638	0.00
4	A_g	583	553	0.00
5	B_1g	669	635	0.00
6	B_1u	1731	1642	0.94
7	B_1u	993	941	318.71
8	B_1u	294	279	1.70
9	B_2g	681i	646i	0.00
10	B_2u	1548	1468	857.09
11	B_2u	997	946	28.82
12	B_2u	249	236	3.93
13	B_3g	3074	2915	0.00
14	B_3g	760	721	0.00
15	B_3g	218	207	0.00
16	B_3u	580	550	88.59
17	B_3u	130	123	0.03
18	B_3u	286i	271i	32.58

Unscaled Zero Point Vibrational Energy (zpe) 7389.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7009.3 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 wB97X-D/6-31G*

A	B	C
0.07961	0.06808	0.03670

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.055
C2	0.957	0.000
C3	0.000	-1.055
C4	-0.957	0.000
F5	0.000	2.414
F6	2.273	0.000
F7	0.000	-2.414
F8	-2.273	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4242	2.1092	1.4242	1.3599	2.5056	3.4691	2.5056
C2	1.4242		1.4242	1.9143	2.5973	1.3157	2.5973	3.2300
C3	2.1092	1.4242		1.4242	3.4691	2.5056	1.3599	2.5056
C4	1.4242	1.9143	1.4242		2.5973	3.2300	2.5973	1.3157
F5	1.3599	2.5973	3.4691	2.5973		3.3160	4.8290	3.3160
F6	2.5056	1.3157	2.5056	3.2300	3.3160		3.3160	4.5458
F7	3.4691	2.5973	1.3599	2.5973	4.8290	3.3160		3.3160
F8	2.5056	3.2300	2.5056	1.3157	3.3160	4.5458	3.3160

picture of tetrafluorcyclobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.545	C1	C2	F6	132.227
C1	C4	C3	95.545	C1	C4	F8	132.227
C2	C1	C4	84.455	C2	C1	F5	137.773
C2	C3	C4	84.455	C2	C3	F7	137.773
C3	C2	F6	132.227	C3	C4	F8	132.227
C4	C1	F5	137.773	C4	C3	F7	137.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	0.418
3	C	0.034
4	C	0.418
5	F	-0.267
6	F	-0.186
7	F	-0.267
8	F	-0.186

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	-39.791	0.000	0.000
y	0.000	-37.394	0.000
z	0.000	0.000	-47.337

Traceless
	x	y	z
x	2.574	0.000	0.000
y	0.000	6.170	0.000
z	0.000	0.000	-8.744

Polar
3z²-r²	-17.489
x²-y²	-2.398
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	3.043	0.000	0.000
y	0.000	7.034	0.000
z	0.000	0.000	7.279

<r²> (average value of r²) Å²

<r²>	244.823
(<r²>)^1/2	15.647

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-551.426844
Energy at 298.15K	-551.426757
HF Energy	-551.426844
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1921	1822	0.00
2	A_g	1254	1190	0.00
3	A_g	700	664	0.00
4	A_g	275	261	0.00
5	A_g	169	160	0.00
6	A_u	1362	1292	505.25
7	A_u	942	893	44.36
8	A_u	587	557	44.39
9	A_u	235	223	0.05
10	A_u	159	151	0.05
11	B_g	1401	1328	0.00
12	B_g	770	731	0.00
13	B_g	489	464	0.00
14	B_g	414	393	0.00
15	B_u	1903	1805	155.83
16	B_u	1013	961	184.64
17	B_u	310	294	6.21
18	B_u	192	183	1.69

Unscaled Zero Point Vibrational Energy (zpe) 7048.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 6685.0 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 wB97X-D/6-31G*

A	B	C
0.07650	0.07044	0.03681

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	0.761	0.664
C2	-0.127	-0.761	0.664
C3	-0.127	-0.761	-0.664
C4	0.127	0.761	-0.664
F5	-0.127	1.669	1.586
F6	0.127	-1.669	1.586
F7	0.127	-1.669	-1.586
F8	-0.127	1.669	-1.586

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5424	2.0359	1.3289	1.3188	2.5987	3.3119	2.4403
C2	1.5424		1.3289	2.0359	2.5987	1.3188	2.4403	3.3119
C3	2.0359	1.3289		1.5424	3.3119	2.4403	1.3188	2.5987
C4	1.3289	2.0359	1.5424		2.4403	3.3119	2.5987	1.3188
F5	1.3188	2.5987	3.3119	2.4403		3.3478	4.6120	3.1723
F6	2.5987	1.3188	2.4403	3.3119	3.3478		3.1723	4.6120
F7	3.3119	2.4403	1.3188	2.5987	4.6120	3.1723		3.3478
F8	2.4403	3.3119	2.5987	1.3188	3.1723	4.6120	3.3478

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	130.370
C1	C4	C3	90.000	C1	C4	F8	134.336
C2	C1	C4	90.000	C2	C1	F5	130.370
C2	C3	C4	90.000	C2	C3	F7	134.336
C3	C2	F6	134.336	C3	C4	F8	130.370
C4	C1	F5	134.336	C4	C3	F7	130.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.234
2	C	0.234
3	C	0.234
4	C	0.234
5	F	-0.234
6	F	-0.234
7	F	-0.234
8	F	-0.234

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	-39.503	-0.015	0.000
y	-0.015	-42.460	0.000
z	0.000	0.000	-42.182

Traceless
	x	y	z
x	2.818	-0.015	0.000
y	-0.015	-1.618	0.000
z	0.000	0.000	-1.200

Polar
3z²-r²	-2.400
x²-y²	2.957
xy	-0.015
xz	0.000
yz	0.000

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

	x	y	z
x	2.978	-0.020	0.000
y	-0.020	5.677	0.000
z	0.000	0.000	7.437

<r²> (average value of r²) Å²

<r²>	244.534
(<r²>)^1/2	15.638

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)