CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

	hartrees
Energy at 0K	-551.340401
Energy at 298.15K
HF Energy	-551.340401
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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-551.537748
Energy at 298.15K	-551.537697
HF Energy	-551.537748
Nuclear repulsion energy	354.908225

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1865	1795	0.00
2	A_g	1221	1176	0.00
3	A_g	707	680	0.00
4	A_g	301	290	0.00
5	A_g	177	170	0.00
6	A_u	1311	1263	556.88
7	A_u	930	895	50.36
8	A_u	605	583	60.76
9	A_u	238	229	0.05
10	A_u	155	149	0.05
11	B_g	1344	1294	0.00
12	B_g	767	738	0.00
13	B_g	491	472	0.00
14	B_g	391	377	0.00
15	B_u	1836	1768	206.46
16	B_u	988	951	210.84
17	B_u	311	300	5.53
18	B_u	184	177	2.37

Unscaled Zero Point Vibrational Energy (zpe) 6911.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 6653.5 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 B3PW91/6-311G*

A	B	C
0.07740	0.07049	0.03708

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.769	0.663
C2	-0.112	-0.769	0.663
C3	-0.112	-0.769	-0.663
C4	0.112	0.769	-0.663
F5	-0.112	1.659	1.604
F6	0.112	-1.659	1.604
F7	0.112	-1.659	-1.604
F8	-0.112	1.659	-1.604

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5547	2.0439	1.3268	1.3142	2.6042	3.3224	2.4462
C2	1.5547		1.3268	2.0439	2.6042	1.3142	2.4462	3.3224
C3	2.0439	1.3268		1.5547	3.3224	2.4462	1.3142	2.6042
C4	1.3268	2.0439	1.5547		2.4462	3.3224	2.6042	1.3142
F5	1.3142	2.6042	3.3224	2.4462		3.3259	4.6210	3.2081
F6	2.6042	1.3142	2.4462	3.3224	3.3259		3.2081	4.6210
F7	3.3224	2.4462	1.3142	2.6042	4.6210	3.2081		3.3259
F8	2.4462	3.3224	2.6042	1.3142	3.2081	4.6210	3.3259

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	130.195
C1	C4	C3	90.000	C1	C4	F8	135.702
C2	C1	C4	90.000	C2	C1	F5	130.195
C2	C3	C4	90.000	C2	C3	F7	135.702
C3	C2	F6	135.702	C3	C4	F8	130.195
C4	C1	F5	135.702	C4	C3	F7	130.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.162
2	C	0.162
3	C	0.162
4	C	0.162
5	F	-0.162
6	F	-0.162
7	F	-0.162
8	F	-0.162

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.278	-0.071	0.000
y	-0.071	-43.566	0.000
z	0.000	0.000	-43.178

Traceless
	x	y	z
x	3.093	-0.071	0.000
y	-0.071	-1.838	0.000
z	0.000	0.000	-1.256

Polar
3z²-r²	-2.511
x²-y²	3.287
xy	-0.071
xz	0.000
yz	0.000

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

	x	y	z
x	3.183	-0.006	0.000
y	-0.006	5.950	0.000
z	0.000	0.000	7.563

<r²> (average value of r²) Å²

<r²>	243.691
(<r²>)^1/2	15.611

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)