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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-551.514052
Energy at 298.15K
HF Energy	-551.514052
Nuclear repulsion energy	349.962391

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1837	1811	0.00
2	A'	1823	1798	138.98
3	A'	1328	1309	0.00
4	A'	1243	1226	537.25
5	A'	1165	1149	0.00
6	A'	937	924	177.98
7	A'	866	854	17.90
8	A'	739	728	0.00
9	A'	608	599	0.00
10	A'	470	463	0.00
11	A'	293	289	6.07
12	A'	213	210	0.00
13	A'	198	196	0.46
14	A"	562	554	0.00
15	A"	460	453	0.00
16	A"	190	187	0.00
17	A"	160	158	0.00
18	A"	229i	225i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 6430.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 6340.1 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 B97D3/cc-pVTZ

A	B	C
0.07297	0.06984	0.03569

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.803	-0.663
C2	-0.803	-0.663
C3	-0.803	0.663
C4	0.803	0.663
F5	1.664	-1.662
F6	-1.664	-1.662
F7	-1.664	1.662
F8	1.664	1.662

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6052	2.0821	1.3260	1.3191	2.6613	3.3897	2.4794
C2	1.6052		1.3260	2.0821	2.6613	1.3191	2.4794	3.3897
C3	2.0821	1.3260		1.6052	3.3897	2.4794	1.3191	2.6613
C4	1.3260	2.0821	1.6052		2.4794	3.3897	2.6613	1.3191
F5	1.3191	2.6613	3.3897	2.4794		3.3282	4.7038	3.3240
F6	2.6613	1.3191	2.4794	3.3897	3.3282		3.3240	4.7038
F7	3.3897	2.4794	1.3191	2.6613	4.7038	3.3240		3.3282
F8	2.4794	3.3897	2.6613	1.3191	3.3240	4.7038	3.3282

picture of tetrafluorcyclobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	90.000	C1	C2	F6	134.195
C1	C4	C3	90.000	C1	C4	F8	135.805
C2	C1	C4	90.000	C2	C1	F5	134.195
C2	C3	C4	90.000	C2	C3	F7	135.805
C3	C2	F6	135.805	C3	C4	F8	134.195
C4	C1	F5	135.805	C4	C3	F7	134.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.098
2	C	0.098
3	C	0.098
4	C	0.098
5	F	-0.098
6	F	-0.098
7	F	-0.098
8	F	-0.098

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	-42.801	0.000	0.000
y	0.000	-42.650	0.000
z	0.000	0.000	-40.161

Traceless
	x	y	z
x	-1.396	0.000	0.000
y	0.000	-1.168	0.000
z	0.000	0.000	2.564

Polar
3z²-r²	5.129
x²-y²	-0.152
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	6.640	0.000	0.000
y	0.000	8.226	0.000
z	0.000	0.000	3.813

<r²> (average value of r²) Å²

<r²>	251.290
(<r²>)^1/2	15.852

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-551.517626
Energy at 298.15K	-551.517469
HF Energy	-551.517626
Nuclear repulsion energy	353.419365

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1764	1739	0.00
2	A_g	1139	1123	0.00
3	A_g	715	705	0.00
4	A_g	338	333	0.00
5	A_g	197	194	0.00
6	A_u	1229	1212	565.96
7	A_u	885	873	34.37
8	A_u	583	575	77.59
9	A_u	235	232	0.02
10	A_u	146	144	0.14
11	B_g	1283	1265	0.00
12	B_g	742	731	0.00
13	B_g	483	476	0.00
14	B_g	309	305	0.00
15	B_u	1712	1689	267.27
16	B_u	951	938	215.11
17	B_u	305	301	3.64
18	B_u	167	165	3.04

Unscaled Zero Point Vibrational Energy (zpe) 6591.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 6499.6 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 B97D3/cc-pVTZ

A	B	C
0.07853	0.06879	0.03695

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	0.765	0.670
C2	-0.140	-0.765	0.670
C3	-0.140	-0.765	-0.670
C4	0.140	0.765	-0.670
F5	-0.140	1.680	1.587
F6	0.140	-1.680	1.587
F7	0.140	-1.680	-1.587
F8	-0.140	1.680	-1.587

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5553	2.0534	1.3408	1.3252	2.6111	3.3276	2.4518
C2	1.5553		1.3408	2.0534	2.6111	1.3252	2.4518	3.3276
C3	2.0534	1.3408		1.5553	3.3276	2.4518	1.3252	2.6111
C4	1.3408	2.0534	1.5553		2.4518	3.3276	2.6111	1.3252
F5	1.3252	2.6111	3.3276	2.4518		3.3720	4.6305	3.1735
F6	2.6111	1.3252	2.4518	3.3276	3.3720		3.1735	4.6305
F7	3.3276	2.4518	1.3252	2.6111	4.6305	3.1735		3.3720
F8	2.4518	3.3276	2.6111	1.3252	3.1735	4.6305	3.3720

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	129.838
C1	C4	C3	90.000	C1	C4	F8	133.497
C2	C1	C4	90.000	C2	C1	F5	129.838
C2	C3	C4	90.000	C2	C3	F7	133.497
C3	C2	F6	133.497	C3	C4	F8	129.838
C4	C1	F5	133.497	C4	C3	F7	129.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.108
2	C	0.108
3	C	0.108
4	C	0.108
5	F	-0.108
6	F	-0.108
7	F	-0.108
8	F	-0.108

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	-40.397	-0.105	0.000
y	-0.105	-43.342	0.000
z	0.000	0.000	-42.842

Traceless
	x	y	z
x	2.695	-0.105	0.000
y	-0.105	-1.722	0.000
z	0.000	0.000	-0.972

Polar
3z²-r²	-1.945
x²-y²	2.944
xy	-0.105
xz	0.000
yz	0.000

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

	x	y	z
x	3.934	0.069	0.000
y	0.069	7.197	0.000
z	0.000	0.000	8.358

<r²> (average value of r²) Å²

<r²>	244.628
(<r²>)^1/2	15.641

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)