CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-751.151684
Energy at 298.15K
HF Energy	-751.151684
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1899	1801	0.00
2	A_g	1473	1397	0.00
3	A_g	1378	1307	0.00
4	A_g	1223	1160	0.00
5	A_g	731	694	0.00
6	A_g	590	559	0.00
7	A_g	380	361	0.00
8	A_g	354	336	0.00
9	A_g	202	192	0.00
10	A_u	548	520	3.25
11	A_u	342	325	4.18
12	A_u	110	104	0.05
13	A_u	13i	12i	0.11
14	B_g	597	566	0.00
15	B_g	472	448	0.00
16	B_g	181	171	0.00
17	B_u	1835	1741	389.52
18	B_u	1406	1334	399.90
19	B_u	1258	1193	309.05
20	B_u	988	938	276.70
21	B_u	629	597	4.01
22	B_u	495	470	2.75
23	B_u	286	272	5.28
24	B_u	121	115	0.60

Unscaled Zero Point Vibrational Energy (zpe) 8742.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8292.5 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 wB97X-D/6-31G*

A	B	C
0.08216	0.02801	0.02089

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.156	1.856
C2	0.470	0.559
C3	-0.470	-0.559
C4	-0.156	-1.856
F5	1.065	2.802
F6	-1.065	2.332
F7	1.768	0.223
F8	-1.768	-0.223
F9	1.065	-2.332
F10	-1.065	-2.802

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3351	2.4945	3.7254	1.3120	1.3105	2.2949	2.8324	4.2855	4.8155
C2	1.3351		1.4598	2.4945	2.3210	2.3454	1.3406	2.3702	2.9510	3.6945
C3	2.4945	1.4598		1.3351	3.6945	2.9510	2.3702	1.3406	2.3454	2.3210
C4	3.7254	2.4945	1.3351		4.8155	4.2855	2.8324	2.2949	1.3105	1.3120
F5	1.3120	2.3210	3.6945	4.8155		2.1819	2.6731	4.1443	5.1336	5.9952
F6	1.3105	2.3454	2.9510	4.2855	2.1819		3.5319	2.6493	5.1271	5.1336
F7	2.2949	1.3406	2.3702	2.8324	2.6731	3.5319		3.5635	2.6493	4.1443
F8	2.8324	2.3702	1.3406	2.2949	4.1443	2.6493	3.5635		3.5319	2.6731
F9	4.2855	2.9510	2.3454	1.3105	5.1336	5.1271	2.6493	3.5319		2.1819
F10	4.8155	3.6945	2.3210	1.3120	5.9952	5.1336	4.1443	2.6731	2.1819

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.324	C1	C2	F7	118.110
C2	C1	F5	122.517	C2	C1	F6	124.879
C2	C3	C4	126.324	C2	C3	F8	115.566
C3	C2	F7	115.566	C3	C4	F9	124.879
C3	C4	F10	122.517	C4	C3	F8	118.110
F5	C1	F6	112.604	F9	C4	F10	112.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.536
2	C	0.202
3	C	0.202
4	C	0.536
5	F	-0.233
6	F	-0.227
7	F	-0.278
8	F	-0.278
9	F	-0.227
10	F	-0.233

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	-53.665	-0.243	0.000
y	-0.243	-51.068	0.000
z	0.000	0.000	-48.231

Traceless
	x	y	z
x	-4.016	-0.243	0.000
y	-0.243	-0.120	0.000
z	0.000	0.000	4.136

Polar
3z²-r²	8.271
x²-y²	-2.598
xy	-0.243
xz	0.000
yz	0.000

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

	x	y	z
x	5.916	-0.211	0.000
y	-0.211	11.728	0.000
z	0.000	0.000	3.299

<r²> (average value of r²) Å²

<r²>	416.679
(<r²>)^1/2	20.413

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-751.153434
Energy at 298.15K	-751.154688
HF Energy	-751.153434
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1885	1788	66.57
2	A	1440	1366	1.90
3	A	1393	1322	197.94
4	A	1182	1121	274.67
5	A	730	692	0.24
6	A	643	610	1.06
7	A	541	513	0.01
8	A	479	454	0.15
9	A	382	362	0.64
10	A	256	243	0.37
11	A	222	211	0.58
12	A	126	120	0.04
13	A	69	66	0.05
14	B	1860	1764	266.90
15	B	1399	1326	268.94
16	B	1246	1182	106.63
17	B	1007	955	183.36
18	B	631	599	5.44
19	B	604	573	1.89
20	B	561	533	4.39
21	B	416	395	3.28
22	B	295	279	4.16
23	B	209	198	3.19
24	B	105	100	0.27

Unscaled Zero Point Vibrational Energy (zpe) 8840.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8385.3 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 wB97X-D/6-31G*

A	B	C
0.06555	0.03158	0.02446

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.169	1.578	-0.370
C2	0.166	0.710	0.583
C3	-0.166	-0.710	0.583
C4	0.169	-1.578	-0.370
F5	0.166	2.844	-0.350
F6	-0.834	1.251	-1.452
F7	0.833	1.154	1.660
F8	-0.833	-1.154	1.660
F9	0.834	-1.251	-1.452
F10	-0.166	-2.844	-0.350

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3321	2.4786	3.1733	1.3097	1.3113	2.3037	3.4678	3.1900	4.4216
C2	1.3321		1.4582	2.4786	2.3290	2.3314	1.3424	2.3729	2.9044	3.6893
C3	2.4786	1.4582		1.3321	3.6893	2.9044	2.3729	1.3424	2.3314	2.3290
C4	3.1733	2.4786	1.3321		4.4216	3.1900	3.4678	2.3037	1.3113	1.3097
F5	1.3097	2.3290	3.6893	4.4216		2.1797	2.7099	4.5846	4.2929	5.6974
F6	1.3113	2.3314	2.9044	3.1900	2.1797		3.5321	3.9332	3.0066	4.2929
F7	2.3037	1.3424	2.3729	3.4678	2.7099	3.5321		2.8462	3.9332	4.5846
F8	3.4678	2.3729	1.3424	2.3037	4.5846	3.9332	2.8462		3.5321	2.7099
F9	3.1900	2.9044	2.3314	1.3113	4.2929	3.0066	3.9332	3.5321		2.1797
F10	4.4216	3.6893	2.3290	1.3097	5.6974	4.2929	4.5846	2.7099	2.1797

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.262	C1	C2	F7	118.944
C2	C1	F5	123.674	C2	C1	F6	123.764
C2	C3	C4	125.262	C2	C3	F8	115.773
C3	C2	F7	115.773	C3	C4	F9	123.764
C3	C4	F10	123.674	C4	C3	F8	118.944
F5	C1	F6	112.534	F9	C4	F10	112.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.529
2	C	0.205
3	C	0.205
4	C	0.529
5	F	-0.226
6	F	-0.230
7	F	-0.277
8	F	-0.277
9	F	-0.230
10	F	-0.226

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	-0.916	0.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.909	-1.524	0.000
y	-1.524	-50.826	0.000
z	0.000	0.000	-52.747

Traceless
	x	y	z
x	1.877	-1.524	0.000
y	-1.524	0.502	0.000
z	0.000	0.000	-2.379

Polar
3z²-r²	-4.759
x²-y²	0.917
xy	-1.524
xz	0.000
yz	0.000

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

	x	y	z
x	4.171	0.615	0.000
y	0.615	8.689	0.000
z	0.000	0.000	6.688

<r²> (average value of r²) Å²

<r²>	384.789
(<r²>)^1/2	19.616

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)