CCCBDB calculation results Page

using model chemistry: BLYP/6-31G

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 BLYP/6-31G

	hartrees
Energy at 0K	-551.263054
Energy at 298.15K
HF Energy	-551.263054
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 BLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-551.397270
Energy at 298.15K	-551.396814
HF Energy	-551.397270
Nuclear repulsion energy	343.969403

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1756	1743	0.00
2	A_g	1118	1110	0.00
3	A_g	633	629	0.00
4	A_g	270	267	0.00
5	A_g	173	171	0.00
6	A_u	1196	1186	335.76
7	A_u	829	823	21.49
8	A_u	546	542	44.55
9	A_u	206	204	0.17
10	A_u	145	143	0.07
11	B_g	1261	1252	0.00
12	B_g	703	698	0.00
13	B_g	460	457	0.00
14	B_g	355	352	0.00
15	B_u	1721	1707	119.50
16	B_u	902	896	146.72
17	B_u	280	277	5.68
18	B_u	175	173	2.43

Unscaled Zero Point Vibrational Energy (zpe) 6363.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 6315.0 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 BLYP/6-31G

A	B	C
0.07320	0.06583	0.03483

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	0.785	0.675
C2	-0.116	-0.785	0.675
C3	-0.116	-0.785	-0.675
C4	0.116	0.785	-0.675
F5	-0.116	1.720	1.651
F6	0.116	-1.720	1.651
F7	0.116	-1.720	-1.651
F8	-0.116	1.720	-1.651

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5863	2.0828	1.3496	1.3720	2.6885	3.4184	2.5179
C2	1.5863		1.3496	2.0828	2.6885	1.3720	2.5179	3.4184
C3	2.0828	1.3496		1.5863	3.4184	2.5179	1.3720	2.6885
C4	1.3496	2.0828	1.5863		2.5179	3.4184	2.6885	1.3720
F5	1.3720	2.6885	3.4184	2.5179		3.4483	4.7748	3.3027
F6	2.6885	1.3720	2.5179	3.4184	3.4483		3.3027	4.7748
F7	3.4184	2.5179	1.3720	2.6885	4.7748	3.3027		3.4483
F8	2.5179	3.4184	2.6885	1.3720	3.3027	4.7748	3.4483

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	130.538
C1	C4	C3	90.000	C1	C4	F8	135.376
C2	C1	C4	90.000	C2	C1	F5	130.538
C2	C3	C4	90.000	C2	C3	F7	135.376
C3	C2	F6	135.376	C3	C4	F8	130.538
C4	C1	F5	135.376	C4	C3	F7	130.538

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.222
2	C	0.222
3	C	0.222
4	C	0.222
5	F	-0.222
6	F	-0.222
7	F	-0.222
8	F	-0.222

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.222	0.050	0.000
y	0.050	-44.626	0.000
z	0.000	0.000	-44.808

Traceless
	x	y	z
x	4.495	0.050	0.000
y	0.050	-2.111	0.000
z	0.000	0.000	-2.384

Polar
3z²-r²	-4.768
x²-y²	4.404
xy	0.050
xz	0.000
yz	0.000

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

	x	y	z
x	2.523	-0.143	0.000
y	-0.143	6.206	0.000
z	0.000	0.000	7.863

<r²> (average value of r²) Å²

<r²>	258.205
(<r²>)^1/2	16.069

	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: BLYP/6-31G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)