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 PBEPBE/6-31G

	hartrees
Energy at 0K	-750.477461
Energy at 298.15K
HF Energy	-750.477461
Nuclear repulsion energy	548.989603

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1766	1742	0.00
2	A_g	1376	1357	0.00
3	A_g	1256	1238	0.00
4	A_g	1128	1113	0.00
5	A_g	667	658	0.00
6	A_g	550	542	0.00
7	A_g	358	353	0.00
8	A_g	326	321	0.00
9	A_g	209	206	0.00
10	A_u	483	476	0.43
11	A_u	309	305	5.14
12	A_u	103	102	0.10
13	A_u	17i	16i	0.06
14	B_g	597	588	0.00
15	B_g	416	410	0.00
16	B_g	159	157	0.00
17	B_u	1722	1698	242.41
18	B_u	1267	1249	300.29
19	B_u	1149	1134	149.99
20	B_u	901	889	200.32
21	B_u	571	563	3.27
22	B_u	450	444	4.47
23	B_u	273	269	4.81
24	B_u	130	128	1.09

Unscaled Zero Point Vibrational Energy (zpe) 8073.8 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 7962.4 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 PBEPBE/6-31G

A	B	C
0.07708	0.02700	0.01999

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.874
C2	0.460	0.557
C3	-0.460	-0.557
C4	-0.155	-1.874
F5	1.111	2.851
F6	-1.111	2.386
F7	1.814	0.221
F8	-1.814	-0.221
F9	1.111	-2.386
F10	-1.111	-2.851

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3522	2.5076	3.7613	1.3667	1.3657	2.3420	2.8747	4.3665	4.8915
C2	1.3522		1.4441	2.5076	2.3845	2.4113	1.3949	2.4025	3.0143	3.7521
C3	2.5076	1.4441		1.3522	3.7521	3.0143	2.4025	1.3949	2.4113	2.3845
C4	3.7613	2.5076	1.3522		4.8915	4.3665	2.8747	2.3420	1.3657	1.3667
F5	1.3667	2.3845	3.7521	4.8915		2.2705	2.7219	4.2412	5.2368	6.1190
F6	1.3657	2.4113	3.0143	4.3665	2.2705		3.6391	2.7000	5.2645	5.2368
F7	2.3420	1.3949	2.4025	2.8747	2.7219	3.6391		3.6538	2.7000	4.2412
F8	2.8747	2.4025	1.3949	2.3420	4.2412	2.7000	3.6538		3.6391	2.7219
F9	4.3665	3.0143	2.4113	1.3657	5.2368	5.2645	2.7000	3.6391		2.2705
F10	4.8915	3.7521	2.3845	1.3667	6.1190	5.2368	4.2412	2.7219	2.2705

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.437	C1	C2	F7	116.966
C2	C1	F5	122.563	C2	C1	F6	125.043
C2	C3	C4	127.437	C2	C3	F8	115.597
C3	C2	F7	115.597	C3	C4	F9	125.043
C3	C4	F10	122.563	C4	C3	F8	116.966
F5	C1	F6	112.394	F9	C4	F10	112.394

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.464
2	C	0.223
3	C	0.223
4	C	0.464
5	F	-0.220
6	F	-0.215
7	F	-0.252
8	F	-0.252
9	F	-0.215
10	F	-0.220

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	-56.464	-0.147	0.000
y	-0.147	-54.608	0.000
z	0.000	0.000	-49.173

Traceless
	x	y	z
x	-4.574	-0.147	0.000
y	-0.147	-1.790	0.000
z	0.000	0.000	6.363

Polar
3z²-r²	12.727
x²-y²	-1.856
xy	-0.147
xz	0.000
yz	0.000

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

	x	y	z
x	6.527	0.004	0.000
y	0.004	12.606	0.000
z	0.000	0.000	2.619

<r²> (average value of r²) Å²

<r²>	435.348
(<r²>)^1/2	20.865

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-750.476954
Energy at 298.15K	-750.477596
HF Energy	-750.476954
Nuclear repulsion energy	553.558719

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1767	1743	54.27
2	A	1341	1323	23.33
3	A	1268	1250	104.12
4	A	1075	1060	194.81
5	A	664	655	0.32
6	A	613	605	0.89
7	A	471	464	0.13
8	A	428	422	0.22
9	A	355	350	1.17
10	A	243	240	0.33
11	A	169	167	0.41
12	A	95	94	0.34
13	A	52	51	0.00
14	B	1734	1710	202.83
15	B	1259	1241	189.39
16	B	1138	1123	58.68
17	B	915	903	142.64
18	B	570	562	3.51
19	B	545	538	0.05
20	B	497	490	5.70
21	B	370	365	4.13
22	B	276	272	4.32
23	B	195	192	3.63
24	B	100	98	0.46

Unscaled Zero Point Vibrational Energy (zpe) 8069.8 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 7958.4 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 PBEPBE/6-31G

A	B	C
0.06187	0.03092	0.02320

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.184	1.583	-0.380
C2	0.158	0.713	0.593
C3	-0.158	-0.713	0.593
C4	0.184	-1.583	-0.380
F5	0.104	2.901	-0.336
F6	-0.837	1.222	-1.507
F7	0.837	1.180	1.700
F8	-0.837	-1.180	1.700
F9	0.837	-1.222	-1.507
F10	-0.104	-2.901	-0.336

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3493	2.4939	3.1867	1.3499	1.3510	2.3525	3.5195	3.1903	4.4842
C2	1.3493		1.4612	2.4939	2.3770	2.3789	1.3800	2.4084	2.9353	3.7406
C3	2.4939	1.4612		1.3493	3.7406	2.9353	2.4084	1.3800	2.3789	2.3770
C4	3.1867	2.4939	1.3493		4.4842	3.1903	3.5195	2.3525	1.3510	1.3499
F5	1.3499	2.3770	3.7406	4.4842		2.2527	2.7647	4.6563	4.3479	5.8050
F6	1.3510	2.3789	2.9353	3.1903	2.2527		3.6180	4.0069	2.9620	4.3479
F7	2.3525	1.3800	2.4084	3.5195	2.7647	3.6180		2.8934	4.0069	4.6563
F8	3.5195	2.4084	1.3800	2.3525	4.6563	4.0069	2.8934		3.6180	2.7647
F9	3.1903	2.9353	2.3789	1.3510	4.3479	2.9620	4.0069	3.6180		2.2527
F10	4.4842	3.7406	2.3770	1.3499	5.8050	4.3479	4.6563	2.7647	2.2527

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.032	C1	C2	F7	119.063
C2	C1	F5	123.441	C2	C1	F6	123.519
C2	C3	C4	125.032	C2	C3	F8	115.892
C3	C2	F7	115.892	C3	C4	F9	123.519
C3	C4	F10	123.441	C4	C3	F8	119.063
F5	C1	F6	113.036	F9	C4	F10	113.036

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.475
2	C	0.210
3	C	0.210
4	C	0.475
5	F	-0.215
6	F	-0.222
7	F	-0.248
8	F	-0.248
9	F	-0.222
10	F	-0.215

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	-0.720	0.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.520	-1.282	0.000
y	-1.282	-54.418	0.000
z	0.000	0.000	-55.621

Traceless
	x	y	z
x	4.499	-1.282	0.000
y	-1.282	-1.348	0.000
z	0.000	0.000	-3.151

Polar
3z²-r²	-6.303
x²-y²	3.898
xy	-1.282
xz	0.000
yz	0.000

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

	x	y	z
x	3.577	0.019	0.000
y	0.019	9.760	0.000
z	0.000	0.000	7.069

<r²> (average value of r²) Å²

<r²>	401.417
(<r²>)^1/2	20.035

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)