CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-551.113021
Energy at 298.15K
HF Energy	-551.113021
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 HSEh1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2H)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-551.244940
Energy at 298.15K	-551.244943
HF Energy	-551.244940
Nuclear repulsion energy	355.581952

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1883	1809	0.00
2	A_g	1238	1189	0.00
3	A_g	713	685	0.00
4	A_g	302	290	0.00
5	A_g	175	168	0.00
6	A_u	1329	1277	559.31
7	A_u	941	903	53.41
8	A_u	614	590	61.10
9	A_u	241	231	0.05
10	A_u	156	150	0.05
11	B_g	1358	1304	0.00
12	B_g	772	741	0.00
13	B_g	494	474	0.00
14	B_g	396	381	0.00
15	B_u	1856	1783	205.82
16	B_u	998	959	209.77
17	B_u	313	301	5.53
18	B_u	186	179	2.37

Unscaled Zero Point Vibrational Energy (zpe) 6982.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 6705.8 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 HSEh1PBE/6-311G**

A	B	C
0.07756	0.07087	0.03721

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.111	0.768	0.662
C2	-0.111	-0.768	0.662
C3	-0.111	-0.768	-0.662
C4	0.111	0.768	-0.662
F5	-0.111	1.655	1.603
F6	0.111	-1.655	1.603
F7	0.111	-1.655	-1.603
F8	-0.111	1.655	-1.603

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5512	2.0399	1.3248	1.3115	2.5983	3.3162	2.4426
C2	1.5512		1.3248	2.0399	2.5983	1.3115	2.4426	3.3162
C3	2.0399	1.3248		1.5512	3.3162	2.4426	1.3115	2.5983
C4	1.3248	2.0399	1.5512		2.4426	3.3162	2.5983	1.3115
F5	1.3115	2.5983	3.3162	2.4426		3.3167	4.6124	3.2052
F6	2.5983	1.3115	2.4426	3.3162	3.3167		3.2052	4.6124
F7	3.3162	2.4426	1.3115	2.5983	4.6124	3.2052		3.3167
F8	2.4426	3.3162	2.5983	1.3115	3.2052	4.6124	3.3167

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	130.174
C1	C4	C3	90.000	C1	C4	F8	135.795
C2	C1	C4	90.000	C2	C1	F5	130.174
C2	C3	C4	90.000	C2	C3	F7	135.795
C3	C2	F6	135.795	C3	C4	F8	130.174
C4	C1	F5	135.795	C4	C3	F7	130.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.160
2	C	0.160
3	C	0.160
4	C	0.160
5	F	-0.160
6	F	-0.160
7	F	-0.160
8	F	-0.160

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.326	-0.083	0.000
y	-0.083	-43.573	0.000
z	0.000	0.000	-43.172

Traceless
	x	y	z
x	3.046	-0.083	0.000
y	-0.083	-1.824	0.000
z	0.000	0.000	-1.222

Polar
3z²-r²	-2.444
x²-y²	3.246
xy	-0.083
xz	0.000
yz	0.000

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

	x	y	z
x	3.176	-0.001	0.000
y	-0.001	5.882	0.000
z	0.000	0.000	7.512

<r²> (average value of r²) Å²

<r²>	242.889
(<r²>)^1/2	15.585

	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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (D4H)

Conformer 2 (C2H)

All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)