CCCBDB calculation results Page

using model chemistry: mPW1PW91/STO-3G

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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-543.737844
Energy at 298.15K
HF Energy	-543.737844
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 mPW1PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-543.899659
Energy at 298.15K	-543.899258
HF Energy	-543.899659
Nuclear repulsion energy	343.922740

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1992	1750	0.00
2	A_g	1306	1148	0.00
3	A_g	656	576	0.00
4	A_g	270	237	0.00
5	A_g	234	206	0.00
6	A_u	1462	1285	197.69
7	A_u	951	836	5.88
8	A_u	564	496	0.00
9	A_u	237	208	0.24
10	A_u	152	134	0.00
11	B_g	1555	1367	0.00
12	B_g	738	648	0.00
13	B_g	504	443	0.00
14	B_g	438	385	0.00
15	B_u	1964	1726	54.55
16	B_u	1040	914	50.72
17	B_u	299	262	5.22
18	B_u	210	184	0.23

Unscaled Zero Point Vibrational Energy (zpe) 7284.9 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 6402.7 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 mPW1PW91/STO-3G

A	B	C
0.07153	0.06651	0.03446

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.808	0.677
C2	0.000	-0.808	0.677
C3	0.000	-0.808	-0.677
C4	-0.000	0.808	-0.677
F5	0.000	1.710	1.677
F6	-0.000	-1.710	1.677
F7	-0.000	-1.710	-1.677
F8	0.000	1.710	-1.677

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6159	2.1083	1.3542	1.3463	2.7089	3.4466	2.5207
C2	1.6159		1.3542	2.1083	2.7089	1.3463	2.5207	3.4466
C3	2.1083	1.3542		1.6159	3.4466	2.5207	1.3463	2.7089
C4	1.3542	2.1083	1.6159		2.5207	3.4466	2.7089	1.3463
F5	1.3463	2.7089	3.4466	2.5207		3.4194	4.7895	3.3536
F6	2.7089	1.3463	2.5207	3.4466	3.4194		3.3536	4.7895
F7	3.4466	2.5207	1.3463	2.7089	4.7895	3.3536		3.4194
F8	2.5207	3.4466	2.7089	1.3463	3.3536	4.7895	3.4194

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	132.052
C1	C4	C3	90.000	C1	C4	F8	137.948
C2	C1	C4	90.000	C2	C1	F5	132.052
C2	C3	C4	90.000	C2	C3	F7	137.948
C3	C2	F6	137.948	C3	C4	F8	132.052
C4	C1	F5	137.948	C4	C3	F7	132.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.046
2	C	0.046
3	C	0.046
4	C	0.046
5	F	-0.046
6	F	-0.046
7	F	-0.046
8	F	-0.046

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.652	-0.000	0.000
y	-0.000	-36.467	0.000
z	0.000	0.000	-36.613

Traceless
	x	y	z
x	0.888	-0.000	0.000
y	-0.000	-0.334	0.000
z	0.000	0.000	-0.554

Polar
3z²-r²	-1.107
x²-y²	0.814
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	0.911	0.000	0.000
y	0.000	4.117	0.000
z	0.000	0.000	5.749

<r²> (average value of r²) Å²

<r²>	255.757
(<r²>)^1/2	15.992

	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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)