CCCBDB calculation results Page

using model chemistry: B3PW91/TZVP

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 B3PW91/TZVP

	hartrees
Energy at 0K	-551.286933
Energy at 298.15K
HF Energy	-551.286933
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 B3PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-551.604005
Energy at 298.15K	-551.604065
HF Energy	-551.604005
Nuclear repulsion energy	356.284894

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1841	1776	0.00
2	A_g	1216	1173	0.00
3	A_g	740	714	0.00
4	A_g	349	336	0.00
5	A_g	204	197	0.00
6	A_u	1307	1261	597.39
7	A_u	936	903	50.78
8	A_u	612	590	80.18
9	A_u	250	241	0.15
10	A_u	149	144	0.04
11	B_g	1336	1288	0.00
12	B_g	776	749	0.00
13	B_g	491	474	0.00
14	B_g	362	349	0.00
15	B_u	1805	1741	271.07
16	B_u	1001	965	223.97
17	B_u	317	306	5.81
18	B_u	176	170	3.30

Unscaled Zero Point Vibrational Energy (zpe) 6934.9 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 6687.3 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 B3PW91/TZVP

A	B	C
0.07938	0.07019	0.03752

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.760	0.665
C2	-0.134	-0.760	0.665
C3	-0.134	-0.760	-0.665
C4	0.134	0.760	-0.665
F5	-0.134	1.663	1.579
F6	0.134	-1.663	1.579
F7	0.134	-1.663	-1.579
F8	-0.134	1.663	-1.579

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5431	2.0365	1.3290	1.3135	2.5899	3.3023	2.4338
C2	1.5431		1.3290	2.0365	2.5899	1.3135	2.4338	3.3023
C3	2.0365	1.3290		1.5431	3.3023	2.4338	1.3135	2.5899
C4	1.3290	2.0365	1.5431		2.4338	3.3023	2.5899	1.3135
F5	1.3135	2.5899	3.3023	2.4338		3.3373	4.5950	3.1586
F6	2.5899	1.3135	2.4338	3.3023	3.3373		3.1586	4.5950
F7	3.3023	2.4338	1.3135	2.5899	4.5950	3.1586		3.3373
F8	2.4338	3.3023	2.5899	1.3135	3.1586	4.5950	3.3373

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	129.913
C1	C4	C3	90.000	C1	C4	F8	134.140
C2	C1	C4	90.000	C2	C1	F5	129.913
C2	C3	C4	90.000	C2	C3	F7	134.140
C3	C2	F6	134.140	C3	C4	F8	129.913
C4	C1	F5	134.140	C4	C3	F7	129.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.131
2	C	0.131
3	C	0.131
4	C	0.131
5	F	-0.131
6	F	-0.131
7	F	-0.131
8	F	-0.131

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.783	-0.010	0.000
y	-0.010	-44.463	0.000
z	0.000	0.000	-43.935

Traceless
	x	y	z
x	3.417	-0.010	0.000
y	-0.010	-2.104	0.000
z	0.000	0.000	-1.312

Polar
3z²-r²	-2.625
x²-y²	3.681
xy	-0.010
xz	0.000
yz	0.000

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

	x	y	z
x	4.068	0.012	0.000
y	0.012	6.606	0.000
z	0.000	0.000	8.099

<r²> (average value of r²) Å²

<r²>	241.804
(<r²>)^1/2	15.550

	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: B3PW91/TZVP

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)