CCCBDB calculation results Page

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

	hartrees
Energy at 0K	-548.940868
Energy at 298.15K
HF Energy	-548.940868
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/6-311G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-549.084288
Energy at 298.15K	-549.084253
HF Energy	-549.084288
Nuclear repulsion energy	357.374112

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1816	1797	0.00
2	A_g	1198	1186	0.00
3	A_g	745	738	0.00
4	A_g	351	348	0.00
5	A_g	191	189	0.00
6	A_u	1307	1293	558.26
7	A_u	922	913	39.34
8	A_u	594	587	73.67
9	A_u	246	243	0.04
10	A_u	146	144	0.07
11	B_g	1326	1312	0.00
12	B_g	754	746	0.00
13	B_g	480	475	0.00
14	B_g	352	349	0.00
15	B_u	1767	1748	267.80
16	B_u	998	987	203.57
17	B_u	308	305	3.58
18	B_u	169	167	2.51

Unscaled Zero Point Vibrational Energy (zpe) 6834.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 6763.1 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/6-311G**

A	B	C
0.07997	0.07065	0.03781

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.139	0.753	0.668
C2	-0.139	-0.753	0.668
C3	-0.139	-0.753	-0.668
C4	0.139	0.753	-0.668
F5	-0.139	1.658	1.571
F6	0.139	-1.658	1.571
F7	0.139	-1.658	-1.571
F8	-0.139	1.658	-1.571

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5319	2.0321	1.3352	1.3091	2.5752	3.2906	2.4310
C2	1.5319		1.3352	2.0321	2.5752	1.3091	2.4310	3.2906
C3	2.0321	1.3352		1.5319	3.2906	2.4310	1.3091	2.5752
C4	1.3352	2.0321	1.5319		2.4310	3.2906	2.5752	1.3091
F5	1.3091	2.5752	3.2906	2.4310		3.3281	4.5776	3.1429
F6	2.5752	1.3091	2.4310	3.2906	3.3281		3.1429	4.5776
F7	3.2906	2.4310	1.3091	2.5752	4.5776	3.1429		3.3281
F8	2.4310	3.2906	2.5752	1.3091	3.1429	4.5776	3.3281

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	129.876
C1	C4	C3	90.000	C1	C4	F8	133.666
C2	C1	C4	90.000	C2	C1	F5	129.876
C2	C3	C4	90.000	C2	C3	F7	133.666
C3	C2	F6	133.666	C3	C4	F8	129.876
C4	C1	F5	133.666	C4	C3	F7	129.876

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.117
2	C	0.117
3	C	0.117
4	C	0.117
5	F	-0.117
6	F	-0.117
7	F	-0.117
8	F	-0.117

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.678	-0.174	0.000
y	-0.174	-43.259	0.000
z	0.000	0.000	-42.859

Traceless
	x	y	z
x	2.381	-0.174	0.000
y	-0.174	-1.490	0.000
z	0.000	0.000	-0.891

Polar
3z²-r²	-1.781
x²-y²	2.581
xy	-0.174
xz	0.000
yz	0.000

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

	x	y	z
x	3.261	-0.009	0.000
y	-0.009	6.359	0.000
z	0.000	0.000	7.727

<r²> (average value of r²) Å²

<r²>	239.761
(<r²>)^1/2	15.484

	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/6-311G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)