CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-740.870202
Energy at 298.15K
HF Energy	-740.870202
Nuclear repulsion energy	550.702974

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 M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1882	1882	0.00
2	A_g	1551	1551	0.00
3	A_g	1449	1449	0.00
4	A_g	1263	1263	0.00
5	A_g	737	737	0.00
6	A_g	565	565	0.00
7	A_g	376	376	0.00
8	A_g	323	323	0.00
9	A_g	187	187	0.00
10	A_u	509	509	3.54
11	A_u	313	313	1.54
12	A_u	81	81	0.00
13	A_u	26i	26i	0.03
14	B_g	592	592	0.00
15	B_g	441	441	0.00
16	B_g	165	165	0.00
17	B_u	1850	1850	195.21
18	B_u	1506	1506	86.37
19	B_u	1361	1361	128.85
20	B_u	1002	1002	82.28
21	B_u	610	610	5.64
22	B_u	468	468	1.50
23	B_u	251	251	1.73
24	B_u	123	123	0.23

Unscaled Zero Point Vibrational Energy (zpe) 8788.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8788.6 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 M06-2X/STO-3G

A	B	C
0.07652	0.02750	0.02023

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.189	1.859
C2	0.521	0.538
C3	-0.521	-0.538
C4	-0.189	-1.859
F5	1.096	2.874
F6	-1.096	2.309
F7	1.833	0.139
F8	-1.833	-0.139
F9	1.096	-2.309
F10	-1.096	-2.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3630	2.4998	3.7379	1.3612	1.3608	2.3803	2.8427	4.2657	4.9048
C2	1.3630		1.4974	2.4998	2.4063	2.3982	1.3715	2.4497	2.9037	3.7756
C3	2.4998	1.4974		1.3630	3.7756	2.9037	2.4497	1.3715	2.3982	2.4063
C4	3.7379	2.4998	1.3630		4.9048	4.2657	2.8427	2.3803	1.3608	1.3612
F5	1.3612	2.4063	3.7756	4.9048		2.2635	2.8332	4.2021	5.1829	6.1521
F6	1.3608	2.3982	2.9037	4.2657	2.2635		3.6454	2.5561	5.1111	5.1829
F7	2.3803	1.3715	2.4497	2.8427	2.8332	3.6454		3.6771	2.5561	4.2021
F8	2.8427	2.4497	1.3715	2.3803	4.2021	2.5561	3.6771		3.6454	2.8332
F9	4.2657	2.9037	2.3982	1.3608	5.1829	5.1111	2.5561	3.6454		2.2635
F10	4.9048	3.7756	2.4063	1.3612	6.1521	5.1829	4.2021	2.8332	2.2635

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.768	C1	C2	F7	121.027
C2	C1	F5	124.084	C2	C1	F6	123.400
C2	C3	C4	121.768	C2	C3	F8	117.205
C3	C2	F7	117.205	C3	C4	F9	123.400
C3	C4	F10	124.084	C4	C3	F8	121.027
F5	C1	F6	112.516	F9	C4	F10	112.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.176
2	C	0.035
3	C	0.035
4	C	0.176
5	F	-0.069
6	F	-0.068
7	F	-0.073
8	F	-0.073
9	F	-0.068
10	F	-0.069

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.282	0.012	0.000
y	0.012	-44.938	0.000
z	0.000	0.000	-43.364

Traceless
	x	y	z
x	-3.131	0.012	0.000
y	0.012	0.385	0.000
z	0.000	0.000	2.745

Polar
3z²-r²	5.491
x²-y²	-2.344
xy	0.012
xz	0.000
yz	0.000

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

	x	y	z
x	4.410	-0.269	0.000
y	-0.269	9.496	0.000
z	0.000	0.000	0.767

<r²> (average value of r²) Å²

<r²>	425.589
(<r²>)^1/2	20.630

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-740.868558
Energy at 298.15K	-740.868865
HF Energy	-740.868558
Nuclear repulsion energy	556.291291

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 M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1847	1847	30.93
2	A	1524	1524	1.21
3	A	1450	1450	103.53
4	A	1222	1222	54.70
5	A	725	725	0.08
6	A	620	620	0.61
7	A	484	484	0.45
8	A	439	439	0.08
9	A	365	365	1.25
10	A	226	226	0.11
11	A	195	195	0.17
12	A	127	127	0.03
13	A	38	38	0.02
14	B	1860	1860	113.70
15	B	1513	1513	71.17
16	B	1380	1380	19.44
17	B	1031	1031	53.47
18	B	612	612	4.81
19	B	566	566	0.70
20	B	521	521	3.82
21	B	368	368	1.52
22	B	302	302	0.41
23	B	176	176	1.65
24	B	81	81	0.22

Unscaled Zero Point Vibrational Energy (zpe) 8835.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8835.4 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 M06-2X/STO-3G

A	B	C
0.06136	0.03266	0.02265

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.194	1.592	-0.386
C2	0.160	0.733	0.614
C3	-0.160	-0.733	0.614
C4	0.194	-1.592	-0.386
F5	0.070	2.918	-0.350
F6	-0.837	1.213	-1.513
F7	0.837	1.207	1.712
F8	-0.837	-1.207	1.712
F9	0.837	-1.213	-1.513
F10	-0.070	-2.918	-0.350

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3651	2.5307	3.2072	1.3527	1.3521	2.3685	3.5561	3.1938	4.5118
C2	1.3651		1.5000	2.5307	2.3905	2.3981	1.3737	2.4415	2.9613	3.7830
C3	2.5307	1.5000		1.3651	3.7830	2.9613	2.4415	1.3737	2.3981	2.3905
C4	3.2072	2.5307	1.3651		4.5118	3.1938	3.5561	2.3685	1.3521	1.3527
F5	1.3527	2.3905	3.7830	4.5118		2.2543	2.7873	4.7000	4.3597	5.8379
F6	1.3521	2.3981	2.9613	3.1938	2.2543		3.6334	4.0321	2.9472	4.3597
F7	2.3685	1.3737	2.4415	3.5561	2.7873	3.6334		2.9370	4.0321	4.7000
F8	3.5561	2.4415	1.3737	2.3685	4.7000	4.0321	2.9370		3.6334	2.7873
F9	3.1938	2.9613	2.3981	1.3521	4.3597	2.9472	4.0321	3.6334		2.2543
F10	4.5118	3.7830	2.3905	1.3527	5.8379	4.3597	4.7000	2.7873	2.2543

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.015	C1	C2	F7	119.719
C2	C1	F5	123.188	C2	C1	F6	123.906
C2	C3	C4	124.015	C2	C3	F8	116.261
C3	C2	F7	116.261	C3	C4	F9	123.906
C3	C4	F10	123.188	C4	C3	F8	119.719
F5	C1	F6	112.906	F9	C4	F10	112.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.177
2	C	0.034
3	C	0.034
4	C	0.177
5	F	-0.069
6	F	-0.069
7	F	-0.073
8	F	-0.073
9	F	-0.069
10	F	-0.069

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.595	0.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.935	-0.903	0.000
y	-0.903	-45.634	0.000
z	0.000	0.000	-46.715

Traceless
	x	y	z
x	2.240	-0.903	0.000
y	-0.903	-0.309	0.000
z	0.000	0.000	-1.931

Polar
3z²-r²	-3.862
x²-y²	1.699
xy	-0.903
xz	0.000
yz	0.000

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

	x	y	z
x	1.338	0.690	0.000
y	0.690	6.756	0.000
z	0.000	0.000	5.376

<r²> (average value of r²) Å²

<r²>	394.251
(<r²>)^1/2	19.856

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: M06-2X/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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 C4F6 (perfluorobutadiene)

using model chemistry: M06-2X/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)