CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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

Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-551.807310
Energy at 298.15K	-551.807311
HF Energy	-551.807310
Nuclear repulsion energy	354.891354

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1832	1771	0.00
2	A_g	1201	1161	0.00
3	A_g	716	693	0.00
4	A_g	320	310	0.00
5	A_g	193	186	0.00
6	A_u	1288	1245	553.72
7	A_u	921	890	45.10
8	A_u	623	602	73.60
9	A_u	239	231	0.07
10	A_u	154	149	0.10
11	B_g	1331	1286	0.00
12	B_g	767	742	0.00
13	B_g	491	474	0.00
14	B_g	374	361	0.00
15	B_u	1798	1738	231.63
16	B_u	985	952	206.49
17	B_u	311	300	4.96
18	B_u	178	172	3.15

Unscaled Zero Point Vibrational Energy (zpe) 6860.7 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 6632.3 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.07851	0.06968	0.03715

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.767	0.664
C2	-0.125	-0.767	0.664
C3	-0.125	-0.767	-0.664
C4	0.125	0.767	-0.664
F5	-0.125	1.669	1.590
F6	0.125	-1.669	1.590
F7	0.125	-1.669	-1.590
F8	-0.125	1.669	-1.590

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5533	2.0430	1.3271	1.3177	2.6062	3.3186	2.4407
C2	1.5533		1.3271	2.0430	2.6062	1.3177	2.4407	3.3186
C3	2.0430	1.3271		1.5533	3.3186	2.4407	1.3177	2.6062
C4	1.3271	2.0430	1.5533		2.4407	3.3186	2.6062	1.3177
F5	1.3177	2.6062	3.3186	2.4407		3.3480	4.6178	3.1804
F6	2.6062	1.3177	2.4407	3.3186	3.3480		3.1804	4.6178
F7	3.3186	2.4407	1.3177	2.6062	4.6178	3.1804		3.3480
F8	2.4407	3.3186	2.6062	1.3177	3.1804	4.6178	3.3480

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	130.219
C1	C4	C3	90.000	C1	C4	F8	134.689
C2	C1	C4	90.000	C2	C1	F5	130.219
C2	C3	C4	90.000	C2	C3	F7	134.689
C3	C2	F6	134.689	C3	C4	F8	130.219
C4	C1	F5	134.689	C4	C3	F7	130.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.124
2	C	0.124
3	C	0.124
4	C	0.124
5	F	-0.124
6	F	-0.124
7	F	-0.124
8	F	-0.124

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.524	-0.058	0.000
y	-0.058	-44.041	0.000
z	0.000	0.000	-43.483

Traceless
	x	y	z
x	3.238	-0.058	0.000
y	-0.058	-2.037	0.000
z	0.000	0.000	-1.201

Polar
3z²-r²	-2.402
x²-y²	3.517
xy	-0.058
xz	0.000
yz	0.000

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

	x	y	z
x	3.831	0.080	0.000
y	0.080	6.754	0.000
z	0.000	0.000	8.067

<r²> (average value of r²) Å²

<r²>	243.622
(<r²>)^1/2	15.608

	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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)