CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

	hartrees
Energy at 0K	-551.247200
Energy at 298.15K
HF Energy	-551.247200
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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-551.381742
Energy at 298.15K	-551.381619
HF Energy	-551.381742
Nuclear repulsion energy	353.960939

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1877	1796	0.00
2	A_g	1230	1176	0.00
3	A_g	710	680	0.00
4	A_g	297	284	0.00
5	A_g	180	172	0.00
6	A_u	1338	1280	503.15
7	A_u	929	889	39.46
8	A_u	576	551	55.18
9	A_u	236	225	0.02
10	A_u	155	149	0.06
11	B_g	1373	1313	0.00
12	B_g	759	726	0.00
13	B_g	484	463	0.00
14	B_g	367	351	0.00
15	B_u	1854	1774	179.58
16	B_u	1003	960	182.80
17	B_u	309	296	5.24
18	B_u	186	178	1.90

Unscaled Zero Point Vibrational Energy (zpe) 6931.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6631.6 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 B3PW91/6-31G*

A	B	C
0.07698	0.07012	0.03688

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.770	0.665
C2	-0.112	-0.770	0.665
C3	-0.112	-0.770	-0.665
C4	0.112	0.770	-0.665
F5	-0.112	1.664	1.608
F6	0.112	-1.664	1.608
F7	0.112	-1.664	-1.608
F8	-0.112	1.664	-1.608

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5571	2.0481	1.3304	1.3183	2.6106	3.3310	2.4531
C2	1.5571		1.3304	2.0481	2.6106	1.3183	2.4531	3.3310
C3	2.0481	1.3304		1.5571	3.3310	2.4531	1.3183	2.6106
C4	1.3304	2.0481	1.5571		2.4531	3.3310	2.6106	1.3183
F5	1.3183	2.6106	3.3310	2.4531		3.3351	4.6338	3.2170
F6	2.6106	1.3183	2.4531	3.3310	3.3351		3.2170	4.6338
F7	3.3310	2.4531	1.3183	2.6106	4.6338	3.2170		3.3351
F8	2.4531	3.3310	2.6106	1.3183	3.2170	4.6338	3.3351

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	130.251
C1	C4	C3	90.000	C1	C4	F8	135.687
C2	C1	C4	90.000	C2	C1	F5	130.251
C2	C3	C4	90.000	C2	C3	F7	135.687
C3	C2	F6	135.687	C3	C4	F8	130.251
C4	C1	F5	135.687	C4	C3	F7	130.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.227
2	C	0.227
3	C	0.227
4	C	0.227
5	F	-0.227
6	F	-0.227
7	F	-0.227
8	F	-0.227

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.553	-0.045	0.000
y	-0.045	-42.271	0.000
z	0.000	0.000	-41.975

Traceless
	x	y	z
x	2.571	-0.045	0.000
y	-0.045	-1.507	0.000
z	0.000	0.000	-1.063

Polar
3z²-r²	-2.127
x²-y²	2.719
xy	-0.045
xz	0.000
yz	0.000

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

	x	y	z
x	3.004	-0.023	0.000
y	-0.023	5.869	0.000
z	0.000	0.000	7.511

<r²> (average value of r²) Å²

<r²>	244.187
(<r²>)^1/2	15.626

	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: B3PW91/6-31G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)