CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-551.615516
Energy at 298.15K
HF Energy	-551.615516
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/cc-pVTZ

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

Geometric Data calculated at BLYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-551.749101
Energy at 298.15K	-551.748887
HF Energy	-551.749101
Nuclear repulsion energy	351.777601

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1729	1724	0.00
2	A_g	1122	1118	0.00
3	A_g	703	701	0.00
4	A_g	335	334	0.00
5	A_g	195	195	0.00
6	A_u	1200	1197	533.11
7	A_u	872	869	37.89
8	A_u	580	579	78.16
9	A_u	232	231	0.03
10	A_u	144	144	0.13
11	B_g	1244	1240	0.00
12	B_g	732	730	0.00
13	B_g	472	470	0.00
14	B_g	312	311	0.00
15	B_u	1684	1679	251.92
16	B_u	933	930	211.86
17	B_u	299	299	3.71
18	B_u	164	164	3.23

Unscaled Zero Point Vibrational Energy (zpe) 6476.2 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 6456.8 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/cc-pVTZ

A	B	C
0.07809	0.06797	0.03663

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.143	0.766	0.671
C2	-0.143	-0.766	0.671
C3	-0.143	-0.766	-0.671
C4	0.143	0.766	-0.671
F5	-0.143	1.691	1.591
F6	0.143	-1.691	1.591
F7	0.143	-1.691	-1.591
F8	-0.143	1.691	-1.591

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5575	2.0562	1.3424	1.3361	2.6234	3.3398	2.4612
C2	1.5575		1.3424	2.0562	2.6234	1.3361	2.4612	3.3398
C3	2.0562	1.3424		1.5575	3.3398	2.4612	1.3361	2.6234
C4	1.3424	2.0562	1.5575		2.4612	3.3398	2.6234	1.3361
F5	1.3361	2.6234	3.3398	2.4612		3.3944	4.6531	3.1826
F6	2.6234	1.3361	2.4612	3.3398	3.3944		3.1826	4.6531
F7	3.3398	2.4612	1.3361	2.6234	4.6531	3.1826		3.3944
F8	2.4612	3.3398	2.6234	1.3361	3.1826	4.6531	3.3944

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	129.931
C1	C4	C3	90.000	C1	C4	F8	133.524
C2	C1	C4	90.000	C2	C1	F5	129.931
C2	C3	C4	90.000	C2	C3	F7	133.524
C3	C2	F6	133.524	C3	C4	F8	129.931
C4	C1	F5	133.524	C4	C3	F7	129.931

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.115
2	C	0.115
3	C	0.115
4	C	0.115
5	F	-0.115
6	F	-0.115
7	F	-0.115
8	F	-0.115

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.842	-0.086	0.000
y	-0.086	-44.081	0.000
z	0.000	0.000	-43.584

Traceless
	x	y	z
x	2.991	-0.086	0.000
y	-0.086	-1.868	0.000
z	0.000	0.000	-1.123

Polar
3z²-r²	-2.246
x²-y²	3.239
xy	-0.086
xz	0.000
yz	0.000

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

	x	y	z
x	3.945	0.063	0.000
y	0.063	7.349	0.000
z	0.000	0.000	8.485

<r²> (average value of r²) Å²

<r²>	246.983
(<r²>)^1/2	15.716

	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/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)