CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVDZ

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-pVDZ

	hartrees
Energy at 0K	-551.002621
Energy at 298.15K
HF Energy	-551.002621
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-pVDZ

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-551.131176
Energy at 298.15K	-551.131118
HF Energy	-551.131176
Nuclear repulsion energy	353.814052

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1906	1833	0.00
2	A_g	1249	1202	0.00
3	A_g	691	665	0.00
4	A_g	269	259	0.00
5	A_g	154	148	0.00
6	A_u	1348	1296	530.67
7	A_u	936	900	50.21
8	A_u	618	594	41.73
9	A_u	233	224	0.03
10	A_u	160	154	0.06
11	B_g	1378	1326	0.00
12	B_g	765	736	0.00
13	B_g	496	477	0.00
14	B_g	415	399	0.00
15	B_u	1888	1816	167.63
16	B_u	998	960	195.07
17	B_u	308	297	5.06
18	B_u	196	189	1.73

Unscaled Zero Point Vibrational Energy (zpe) 7003.8 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 6736.9 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 HSEh1PBE/cc-pVDZ

A	B	C
0.07580	0.07082	0.03673

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	0.776	0.664
C2	-0.091	-0.776	0.664
C3	-0.091	-0.776	-0.664
C4	0.091	0.776	-0.664
F5	-0.091	1.655	1.624
F6	0.091	-1.655	1.624
F7	0.091	-1.655	-1.624
F8	-0.091	1.655	-1.624

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5618	2.0505	1.3287	1.3145	2.6131	3.3382	2.4584
C2	1.5618		1.3287	2.0505	2.6131	1.3145	2.4584	3.3382
C3	2.0505	1.3287		1.5618	3.3382	2.4584	1.3145	2.6131
C4	1.3287	2.0505	1.5618		2.4584	3.3382	2.6131	1.3145
F5	1.3145	2.6131	3.3382	2.4584		3.3149	4.6410	3.2481
F6	2.6131	1.3145	2.4584	3.3382	3.3149		3.2481	4.6410
F7	3.3382	2.4584	1.3145	2.6131	4.6410	3.2481		3.3149
F8	2.4584	3.3382	2.6131	1.3145	3.2481	4.6410	3.3149

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	130.403
C1	C4	C3	90.000	C1	C4	F8	136.898
C2	C1	C4	90.000	C2	C1	F5	130.403
C2	C3	C4	90.000	C2	C3	F7	136.898
C3	C2	F6	136.898	C3	C4	F8	130.403
C4	C1	F5	136.898	C4	C3	F7	130.403

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.107
2	C	0.107
3	C	0.107
4	C	0.107
5	F	-0.107
6	F	-0.107
7	F	-0.107
8	F	-0.107

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.104	-0.116	0.000
y	-0.116	-42.777	0.000
z	0.000	0.000	-42.394

Traceless
	x	y	z
x	2.481	-0.116	0.000
y	-0.116	-1.527	0.000
z	0.000	0.000	-0.954

Polar
3z²-r²	-1.908
x²-y²	2.672
xy	-0.116
xz	0.000
yz	0.000

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

	x	y	z
x	2.943	0.012	0.000
y	0.012	5.726	0.000
z	0.000	0.000	7.408

<r²> (average value of r²) Å²

<r²>	245.158
(<r²>)^1/2	15.658

	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-pVDZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)