CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/6-31G**

	hartrees
Energy at 0K	-551.380698
Energy at 298.15K
HF Energy	-551.380698
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/6-31G**

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

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-551.514556
Energy at 298.15K	-551.514215
HF Energy	-551.514556
Nuclear repulsion energy	350.057027

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1753	1739	0.00
2	A_g	1132	1123	0.00
3	A_g	695	689	0.00
4	A_g	316	313	0.00
5	A_g	186	185	0.00
6	A_u	1232	1222	471.48
7	A_u	869	862	29.33
8	A_u	542	538	64.70
9	A_u	224	222	0.00
10	A_u	145	144	0.11
11	B_g	1278	1268	0.00
12	B_g	720	714	0.00
13	B_g	465	462	0.00
14	B_g	297	295	0.00
15	B_u	1717	1704	200.26
16	B_u	944	937	183.79
17	B_u	295	293	3.73
18	B_u	169	168	2.16

Unscaled Zero Point Vibrational Energy (zpe) 6488.2 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 6438.2 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/6-31G**

A	B	C
0.07667	0.06771	0.03621

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.772	0.674
C2	-0.135	-0.772	0.674
C3	-0.135	-0.772	-0.674
C4	0.135	0.772	-0.674
F5	-0.135	1.694	1.608
F6	0.135	-1.694	1.608
F7	0.135	-1.694	-1.608
F8	-0.135	1.694	-1.608

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5668	2.0669	1.3480	1.3400	2.6368	3.3597	2.4759
C2	1.5668		1.3480	2.0669	2.6368	1.3400	2.4759	3.3597
C3	2.0669	1.3480		1.5668	3.3597	2.4759	1.3400	2.6368
C4	1.3480	2.0669	1.5668		2.4759	3.3597	2.6368	1.3400
F5	1.3400	2.6368	3.3597	2.4759		3.3990	4.6791	3.2156
F6	2.6368	1.3400	2.4759	3.3597	3.3990		3.2156	4.6791
F7	3.3597	2.4759	1.3400	2.6368	4.6791	3.2156		3.3990
F8	2.4759	3.3597	2.6368	1.3400	3.2156	4.6791	3.3990

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	130.057
C1	C4	C3	90.000	C1	C4	F8	134.177
C2	C1	C4	90.000	C2	C1	F5	130.057
C2	C3	C4	90.000	C2	C3	F7	134.177
C3	C2	F6	134.177	C3	C4	F8	130.057
C4	C1	F5	134.177	C4	C3	F7	130.057

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.201
2	C	0.201
3	C	0.201
4	C	0.201
5	F	-0.201
6	F	-0.201
7	F	-0.201
8	F	-0.201

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.653	-0.098	0.000
y	-0.098	-42.145	0.000
z	0.000	0.000	-41.934

Traceless
	x	y	z
x	2.386	-0.098	0.000
y	-0.098	-1.351	0.000
z	0.000	0.000	-1.035

Polar
3z²-r²	-2.071
x²-y²	2.491
xy	-0.098
xz	0.000
yz	0.000

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

	x	y	z
x	3.049	-0.051	0.000
y	-0.051	6.462	0.000
z	0.000	0.000	7.841

<r²> (average value of r²) Å²

<r²>	248.434
(<r²>)^1/2	15.762

	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/6-31G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)