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/daug-cc-pVTZ

	hartrees
Energy at 0K	-549.173844
Energy at 298.15K
HF Energy	-549.173844
Nuclear repulsion energy	359.778581

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1890	1710	0.00
2	A_g	1570	1421	0.00
3	A_g	711	644	0.00
4	A_g	633	573	0.00
5	B_1g	739	669	0.00
6	B_1u	1810	1637	2.76
7	B_1u	1052	952	417.83
8	B_1u	320	290	2.14
9	B_2g	758i	686i	0.00
10	B_2u	1614	1460	1084.66
11	B_2u	1066	964	15.34
12	B_2u	274	248	7.44
13	B_3g	842	762	0.00
14	B_3g	244	221	0.00
15	B_3g	4822i	4362i	0.00
16	B_3u	727	657	121.28
17	B_3u	151	137	0.07
18	B_3u	253i	229i	31.03

Unscaled Zero Point Vibrational Energy (zpe) 3905.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3532.6 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 HF/daug-cc-pVTZ

A	B	C
0.08153	0.07033	0.03776

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.049
C2	0.951	0.000
C3	0.000	-1.049
C4	-0.951	0.000
F5	0.000	2.369
F6	2.207	0.000
F7	0.000	-2.369
F8	-2.207	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4157	2.0984	1.4157	1.3200	2.4438	3.4183	2.4438
C2	1.4157		1.4157	1.9010	2.5527	1.2566	2.5527	3.1576
C3	2.0984	1.4157		1.4157	3.4183	2.4438	1.3200	2.4438
C4	1.4157	1.9010	1.4157		2.5527	3.1576	2.5527	1.2566
F5	1.3200	2.5527	3.4183	2.5527		3.2379	4.7383	3.2379
F6	2.4438	1.2566	2.4438	3.1576	3.2379		3.2379	4.4142
F7	3.4183	2.5527	1.3200	2.5527	4.7383	3.2379		3.2379
F8	2.4438	3.1576	2.4438	1.2566	3.2379	4.4142	3.2379

picture of tetrafluorcyclobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.650	C1	C2	F6	132.175
C1	C4	C3	95.650	C1	C4	F8	132.175
C2	C1	C4	84.350	C2	C1	F5	137.825
C2	C3	C4	84.350	C2	C3	F7	137.825
C3	C2	F6	132.175	C3	C4	F8	132.175
C4	C1	F5	137.825	C4	C3	F7	137.825

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.992
2	C	2.822
3	C	-0.992
4	C	2.822
5	F	-0.734
6	F	-1.096
7	F	-0.734
8	F	-1.096

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	-40.717	0.000	0.000
y	0.000	-39.071	0.000
z	0.000	0.000	-50.131

Traceless
	x	y	z
x	3.884	0.000	0.000
y	0.000	6.353	0.000
z	0.000	0.000	-10.237

Polar
3z²-r²	-20.473
x²-y²	-1.646
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	4.950	0.000	0.000
y	0.000	7.241	0.000
z	0.000	0.000	7.698

<r²> (average value of r²) Å²

<r²>	239.816
(<r²>)^1/2	15.486

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-549.232907
Energy at 298.15K	-549.233268
HF Energy	-549.232907
Nuclear repulsion energy	358.673514

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2050	1855	0.00
2	A_g	1364	1234	0.00
3	A_g	723	654	0.00
4	A_g	277	251	0.00
5	A_g	165	149	0.00
6	A_u	1466	1326	573.60
7	A_u	1032	934	87.63
8	A_u	753	682	39.48
9	A_u	255	231	0.28
10	A_u	178	161	0.07
11	B_g	1505	1361	0.00
12	B_g	846	765	0.00
13	B_g	564	510	0.00
14	B_g	500	453	0.00
15	B_u	2045	1850	170.11
16	B_u	1075	973	224.25
17	B_u	337	305	8.43
18	B_u	223	202	2.50

Unscaled Zero Point Vibrational Energy (zpe) 7679.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 6946.9 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/daug-cc-pVTZ

A	B	C
0.07792	0.07248	0.03763

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.071	0.777	0.650
C2	-0.071	-0.777	0.650
C3	-0.071	-0.777	-0.650
C4	0.071	0.777	-0.650
F5	-0.071	1.634	1.604
F6	0.071	-1.634	1.604
F7	0.071	-1.634	-1.604
F8	-0.071	1.634	-1.604

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5595	2.0309	1.3009	1.2907	2.5928	3.3010	2.4166
C2	1.5595		1.3009	2.0309	2.5928	1.2907	2.4166	3.3010
C3	2.0309	1.3009		1.5595	3.3010	2.4166	1.2907	2.5928
C4	1.3009	2.0309	1.5595		2.4166	3.3010	2.5928	1.2907
F5	1.2907	2.5928	3.3010	2.4166		3.2720	4.5826	3.2085
F6	2.5928	1.2907	2.4166	3.3010	3.2720		3.2085	4.5826
F7	3.3010	2.4166	1.2907	2.5928	4.5826	3.2085		3.2720
F8	2.4166	3.3010	2.5928	1.2907	3.2085	4.5826	3.2720

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	130.691
C1	C4	C3	90.000	C1	C4	F8	137.645
C2	C1	C4	90.000	C2	C1	F5	130.691
C2	C3	C4	90.000	C2	C3	F7	137.645
C3	C2	F6	137.645	C3	C4	F8	130.691
C4	C1	F5	137.645	C4	C3	F7	130.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.816
2	C	0.816
3	C	0.816
4	C	0.816
5	F	-0.816
6	F	-0.816
7	F	-0.816
8	F	-0.816

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	-40.387	-0.112	0.000
y	-0.112	-44.803	0.000
z	0.000	0.000	-44.261

Traceless
	x	y	z
x	4.144	-0.112	0.000
y	-0.112	-2.479	0.000
z	0.000	0.000	-1.666

Polar
3z²-r²	-3.331
x²-y²	4.416
xy	-0.112
xz	0.000
yz	0.000

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

	x	y	z
x	4.615	0.195	0.000
y	0.195	6.399	0.000
z	0.000	0.000	7.778

<r²> (average value of r²) Å²

<r²>	240.703
(<r²>)^1/2	15.515

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)