CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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

Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-551.283422
Energy at 298.15K	-551.283298
HF Energy	-551.283422
Nuclear repulsion energy	354.060709

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1743	1724	0.00
2	A_g	1156	1143	0.00
3	A_g	734	725	0.00
4	A_g	370	365	0.00
5	A_g	204	202	0.00
6	A_u	1240	1226	566.09
7	A_u	895	885	46.74
8	A_u	596	589	84.37
9	A_u	246	243	0.09
10	A_u	141	139	0.14
11	B_g	1257	1243	0.00
12	B_g	740	731	0.00
13	B_g	475	469	0.00
14	B_g	290	287	0.00
15	B_u	1693	1674	313.12
16	B_u	957	946	217.92
17	B_u	305	301	3.25
18	B_u	162	160	3.62

Unscaled Zero Point Vibrational Energy (zpe) 6601.4 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 6527.5 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.07926	0.06890	0.03718

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.150	0.756	0.673
C2	-0.150	-0.756	0.673
C3	-0.150	-0.756	-0.673
C4	0.150	0.756	-0.673
F5	-0.150	1.680	1.577
F6	0.150	-1.680	1.577
F7	0.150	-1.680	-1.577
F8	-0.150	1.680	-1.577

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5408	2.0453	1.3450	1.3275	2.5981	3.3154	2.4504
C2	1.5408		1.3450	2.0453	2.5981	1.3275	2.4504	3.3154
C3	2.0453	1.3450		1.5408	3.3154	2.4504	1.3275	2.5981
C4	1.3450	2.0453	1.5408		2.4504	3.3154	2.5981	1.3275
F5	1.3275	2.5981	3.3154	2.4504		3.3734	4.6180	3.1538
F6	2.5981	1.3275	2.4504	3.3154	3.3734		3.1538	4.6180
F7	3.3154	2.4504	1.3275	2.5981	4.6180	3.1538		3.3734
F8	2.4504	3.3154	2.5981	1.3275	3.1538	4.6180	3.3734

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	129.713
C1	C4	C3	90.000	C1	C4	F8	132.941
C2	C1	C4	90.000	C2	C1	F5	129.713
C2	C3	C4	90.000	C2	C3	F7	132.941
C3	C2	F6	132.941	C3	C4	F8	129.713
C4	C1	F5	132.941	C4	C3	F7	129.713

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.256
2	C	0.256
3	C	0.256
4	C	0.256
5	F	-0.256
6	F	-0.256
7	F	-0.256
8	F	-0.256

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.572	0.001	0.000
y	0.001	-44.417	0.000
z	0.000	0.000	-43.734

Traceless
	x	y	z
x	2.503	0.001	0.000
y	0.001	-1.764	0.000
z	0.000	0.000	-0.739

Polar
3z²-r²	-1.478
x²-y²	2.844
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.438	0.156	0.000
y	0.156	8.467	0.000
z	0.000	0.000	9.378

<r²> (average value of r²) Å²

<r²>	244.039
(<r²>)^1/2	15.622

	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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)