CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-551.670860
Energy at 298.15K
HF Energy	-551.670860
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 B3LYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-551.807322
Energy at 298.15K	-551.807324
HF Energy	-551.807322
Nuclear repulsion energy	354.878132

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1833	1771	0.00
2	A_g	1201	1161	0.00
3	A_g	716	692	0.00
4	A_g	320	309	0.00
5	A_g	193	186	0.00
6	A_u	1289	1246	553.47
7	A_u	921	890	44.93
8	A_u	623	602	73.52
9	A_u	239	231	0.07
10	A_u	154	149	0.10
11	B_g	1331	1287	0.00
12	B_g	767	742	0.00
13	B_g	491	475	0.00
14	B_g	374	362	0.00
15	B_u	1799	1739	231.30
16	B_u	985	952	206.43
17	B_u	311	300	4.95
18	B_u	178	172	3.16

Unscaled Zero Point Vibrational Energy (zpe) 6862.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 6632.9 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 B3LYP/cc-pVTZ

A	B	C
0.07849	0.06969	0.03714

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

Geometric Data calculated at B3LYP/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		1.5535	2.0431	1.3270	1.3176	2.6064	3.3188	2.4408
C2	1.5535		1.3270	2.0431	2.6064	1.3176	2.4408	3.3188
C3	2.0431	1.3270		1.5535	3.3188	2.4408	1.3176	2.6064
C4	1.3270	2.0431	1.5535		2.4408	3.3188	2.6064	1.3176
F5	1.3176	2.6064	3.3188	2.4408		3.3479	4.6181	3.1809
F6	2.6064	1.3176	2.4408	3.3188	3.3479		3.1809	4.6181
F7	3.3188	2.4408	1.3176	2.6064	4.6181	3.1809		3.3479
F8	2.4408	3.3188	2.6064	1.3176	3.1809	4.6181	3.3479

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	130.223
C1	C4	C3	90.000	C1	C4	F8	134.708
C2	C1	C4	90.000	C2	C1	F5	130.223
C2	C3	C4	90.000	C2	C3	F7	134.708
C3	C2	F6	134.708	C3	C4	F8	130.223
C4	C1	F5	134.708	C4	C3	F7	130.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-40.523	-0.059	0.000
y	-0.059	-44.039	0.000
z	0.000	0.000	-43.484

Traceless
	x	y	z
x	3.238	-0.059	0.000
y	-0.059	-2.035	0.000
z	0.000	0.000	-1.203

Polar
3z²-r²	-2.405
x²-y²	3.515
xy	-0.059
xz	0.000
yz	0.000

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

	x	y	z
x	3.830	0.079	0.000
y	0.079	6.752	0.000
z	0.000	0.000	8.067

<r²> (average value of r²) Å²

<r²>	243.646
(<r²>)^1/2	15.609

	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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)