CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2H	¹A_G

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_G

Conformer 1 (D4H)

Jump to S1C2

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-551.174018
Energy at 298.15K
HF Energy	-551.174018
Nuclear repulsion energy	347.080442

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 HSEh1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-551.306721
Energy at 298.15K	-551.306796
HF Energy	-551.306721
Nuclear repulsion energy	356.485277

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1870	1797	0.00
2	A_g	1236	1188	0.00
3	A_g	731	702	0.00
4	A_g	327	314	0.00
5	A_g	193	185	0.00
6	A_u	1333	1281	563.92
7	A_u	944	908	49.16
8	A_u	632	607	72.20
9	A_u	247	237	0.07
10	A_u	156	150	0.09
11	B_g	1359	1306	0.00
12	B_g	776	746	0.00
13	B_g	496	477	0.00
14	B_g	377	362	0.00
15	B_u	1836	1765	238.32
16	B_u	1008	969	202.02
17	B_u	316	303	4.64
18	B_u	183	176	2.88

Unscaled Zero Point Vibrational Energy (zpe) 7009.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 6736.7 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 HSEh1PBE/cc-pVTZ

A	B	C
0.07877	0.07067	0.03747

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	0.763	0.663
C2	-0.122	-0.763	0.663
C3	-0.122	-0.763	-0.663
C4	0.122	0.763	-0.663
F5	-0.122	1.657	1.588
F6	0.122	-1.657	1.588
F7	0.122	-1.657	-1.588
F8	-0.122	1.657	-1.588

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5455	2.0359	1.3253	1.3097	2.5911	3.3049	2.4339
C2	1.5455		1.3253	2.0359	2.5911	1.3097	2.4339	3.3049
C3	2.0359	1.3253		1.5455	3.3049	2.4339	1.3097	2.5911
C4	1.3253	2.0359	1.5455		2.4339	3.3049	2.5911	1.3097
F5	1.3097	2.5911	3.3049	2.4339		3.3237	4.5968	3.1755
F6	2.5911	1.3097	2.4339	3.3049	3.3237		3.1755	4.5968
F7	3.3049	2.4339	1.3097	2.5911	4.5968	3.1755		3.3237
F8	2.4339	3.3049	2.5911	1.3097	3.1755	4.5968	3.3237

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	130.143
C1	C4	C3	90.000	C1	C4	F8	134.937
C2	C1	C4	90.000	C2	C1	F5	130.143
C2	C3	C4	90.000	C2	C3	F7	134.937
C3	C2	F6	134.937	C3	C4	F8	130.143
C4	C1	F5	134.937	C4	C3	F7	130.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.111
2	C	0.111
3	C	0.111
4	C	0.111
5	F	-0.111
6	F	-0.111
7	F	-0.111
8	F	-0.111

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.388	-0.106	0.000
y	-0.106	-43.516	0.000
z	0.000	0.000	-42.949

Traceless
	x	y	z
x	2.844	-0.106	0.000
y	-0.106	-1.847	0.000
z	0.000	0.000	-0.997

Polar
3z²-r²	-1.993
x²-y²	3.127
xy	-0.106
xz	0.000
yz	0.000

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

	x	y	z
x	3.828	0.086	0.000
y	0.086	6.626	0.000
z	0.000	0.000	7.965

<r²> (average value of r²) Å²

<r²>	241.457
(<r²>)^1/2	15.539

	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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)