CCCBDB calculation results Page

using model chemistry: BLYP/6-311G**

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/6-311G**

	hartrees
Energy at 0K	-551.515260
Energy at 298.15K
HF Energy	-551.515260
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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-551.689888
Energy at 298.15K	-551.689603
HF Energy	-551.689888
Nuclear repulsion energy	350.626629

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1737	1730	0.00
2	A_g	1120	1115	0.00
3	A_g	684	682	0.00
4	A_g	312	311	0.00
5	A_g	182	181	0.00
6	A_u	1197	1193	517.12
7	A_u	867	864	38.41
8	A_u	562	560	69.13
9	A_u	225	224	0.01
10	A_u	145	145	0.09
11	B_g	1245	1240	0.00
12	B_g	726	724	0.00
13	B_g	469	467	0.00
14	B_g	330	329	0.00
15	B_u	1698	1691	220.55
16	B_u	924	921	212.50
17	B_u	296	295	4.10
18	B_u	166	165	2.73

Unscaled Zero Point Vibrational Energy (zpe) 6442.5 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 6417.3 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/6-311G**

A	B	C
0.07686	0.06795	0.03631

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.133	0.772	0.672
C2	-0.133	-0.772	0.672
C3	-0.133	-0.772	-0.672
C4	0.133	0.772	-0.672
F5	-0.133	1.691	1.606
F6	0.133	-1.691	1.606
F7	0.133	-1.691	-1.606
F8	-0.133	1.691	-1.606

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5661	2.0632	1.3433	1.3378	2.6341	3.3547	2.4709
C2	1.5661		1.3433	2.0632	2.6341	1.3378	2.4709	3.3547
C3	2.0632	1.3433		1.5661	3.3547	2.4709	1.3378	2.6341
C4	1.3433	2.0632	1.5661		2.4709	3.3547	2.6341	1.3378
F5	1.3378	2.6341	3.3547	2.4709		3.3926	4.6723	3.2126
F6	2.6341	1.3378	2.4709	3.3547	3.3926		3.2126	4.6723
F7	3.3547	2.4709	1.3378	2.6341	4.6723	3.2126		3.3926
F8	2.4709	3.3547	2.6341	1.3378	3.2126	4.6723	3.3926

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	130.049
C1	C4	C3	90.000	C1	C4	F8	134.318
C2	C1	C4	90.000	C2	C1	F5	130.049
C2	C3	C4	90.000	C2	C3	F7	134.318
C3	C2	F6	134.318	C3	C4	F8	130.049
C4	C1	F5	134.318	C4	C3	F7	130.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.143
2	C	0.143
3	C	0.143
4	C	0.143
5	F	-0.143
6	F	-0.143
7	F	-0.143
8	F	-0.143

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.638	-0.105	0.000
y	-0.105	-43.795	0.000
z	0.000	0.000	-43.470

Traceless
	x	y	z
x	2.995	-0.105	0.000
y	-0.105	-1.741	0.000
z	0.000	0.000	-1.253

Polar
3z²-r²	-2.507
x²-y²	3.157
xy	-0.105
xz	0.000
yz	0.000

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

	x	y	z
x	3.252	-0.026	0.000
y	-0.026	6.591	0.000
z	0.000	0.000	7.963

<r²> (average value of r²) Å²

<r²>	248.643
(<r²>)^1/2	15.768

	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/6-311G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)