CCCBDB calculation results Page

using model chemistry: SVWN/aug-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 SVWN/aug-cc-pVTZ

	hartrees
Energy at 0K	-549.012655
Energy at 298.15K
HF Energy	-549.012655
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 SVWN/aug-cc-pVTZ

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at SVWN/aug-cc-pVTZ

	hartrees
Energy at 0K	-549.165378
Energy at 298.15K	-549.165424
HF Energy	-549.165378
Nuclear repulsion energy	358.674402

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 SVWN/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1794	1780	0.00
2	A_g	1203	1193	0.00
3	A_g	769	763	0.00
4	A_g	386	383	0.00
5	A_g	207	205	0.00
6	A_u	1307	1297	583.35
7	A_u	929	922	40.50
8	A_u	627	622	82.47
9	A_u	255	253	0.19
10	A_u	143	142	0.13
11	B_g	1321	1310	0.00
12	B_g	759	753	0.00
13	B_g	483	479	0.00
14	B_g	331	328	0.00
15	B_u	1739	1725	337.24
16	B_u	1007	999	203.96
17	B_u	311	308	3.28
18	B_u	163	161	3.55

Unscaled Zero Point Vibrational Energy (zpe) 6866.1 cm^-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 6811.9 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 SVWN/aug-cc-pVTZ

A	B	C
0.08159	0.07056	0.03819

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.151	0.746	0.668
C2	-0.151	-0.746	0.668
C3	-0.151	-0.746	-0.668
C4	0.151	0.746	-0.668
F5	-0.151	1.660	1.552
F6	0.151	-1.660	1.552
F7	0.151	-1.660	-1.552
F8	-0.151	1.660	-1.552

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5224	2.0261	1.3369	1.3069	2.5630	3.2741	2.4204
C2	1.5224		1.3369	2.0261	2.5630	1.3069	2.4204	3.2741
C3	2.0261	1.3369		1.5224	3.2741	2.4204	1.3069	2.5630
C4	1.3369	2.0261	1.5224		2.4204	3.2741	2.5630	1.3069
F5	1.3069	2.5630	3.2741	2.4204		3.3334	4.5553	3.1047
F6	2.5630	1.3069	2.4204	3.2741	3.3334		3.1047	4.5553
F7	3.2741	2.4204	1.3069	2.5630	4.5553	3.1047		3.3334
F8	2.4204	3.2741	2.5630	1.3069	3.1047	4.5553	3.3334

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	129.736
C1	C4	C3	90.000	C1	C4	F8	132.560
C2	C1	C4	90.000	C2	C1	F5	129.736
C2	C3	C4	90.000	C2	C3	F7	132.560
C3	C2	F6	132.560	C3	C4	F8	129.736
C4	C1	F5	132.560	C4	C3	F7	129.736

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.260
2	C	0.260
3	C	0.260
4	C	0.260
5	F	-0.260
6	F	-0.260
7	F	-0.260
8	F	-0.260

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.505	0.005	0.000
y	0.005	-44.124	0.000
z	0.000	0.000	-43.385

Traceless
	x	y	z
x	2.249	0.005	0.000
y	0.005	-1.679	0.000
z	0.000	0.000	-0.570

Polar
3z²-r²	-1.140
x²-y²	2.619
xy	0.005
xz	0.000
yz	0.000

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

	x	y	z
x	5.364	0.154	0.000
y	0.154	8.186	0.000
z	0.000	0.000	9.119

<r²> (average value of r²) Å²

<r²>	238.245
(<r²>)^1/2	15.435

	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: SVWN/aug-cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)