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	-750.637948
Energy at 298.15K	-750.638689
HF Energy	-750.637948
Nuclear repulsion energy	557.644185

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	1772	1748	0.00
2	A_g	1408	1389	0.00
3	A_g	1311	1293	0.00
4	A_g	1169	1153	0.00
5	A_g	700	691	0.00
6	A_g	568	560	0.00
7	A_g	367	362	0.00
8	A_g	337	333	0.00
9	A_g	212	209	0.00
10	A_u	469	462	0.46
11	A_u	324	320	1.94
12	A_u	102	101	0.01
13	A_u	9	9	0.08
14	B_g	533	525	0.00
15	B_g	433	427	0.00
16	B_g	167	165	0.00
17	B_u	1727	1703	333.35
18	B_u	1330	1311	377.03
19	B_u	1202	1186	230.49
20	B_u	939	926	249.88
21	B_u	596	588	2.46
22	B_u	473	467	2.34
23	B_u	273	270	3.59
24	B_u	133	131	0.60

Unscaled Zero Point Vibrational Energy (zpe) 8278.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8164.9 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
0.08033	0.02756	0.02052

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	1.869
C2	0.469	0.553
C3	-0.469	-0.553
C4	-0.155	-1.869
F5	1.082	2.822
F6	-1.082	2.352
F7	1.783	0.223
F8	-1.783	-0.223
F9	1.082	-2.352
F10	-1.082	-2.822

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3529	2.5015	3.7515	1.3291	1.3273	2.3156	2.8519	4.3224	4.8513
C2	1.3529		1.4501	2.5015	2.3499	2.3748	1.3554	2.3817	2.9698	3.7141
C3	2.5015	1.4501		1.3529	3.7141	2.9698	2.3817	1.3554	2.3748	2.3499
C4	3.7515	2.5015	1.3529		4.8513	4.3224	2.8519	2.3156	1.3273	1.3291
F5	1.3291	2.3499	3.7141	4.8513		2.2136	2.6917	4.1807	5.1743	6.0440
F6	1.3273	2.3748	2.9698	4.3224	2.2136		3.5694	2.6694	5.1785	5.1743
F7	2.3156	1.3554	2.3817	2.8519	2.6917	3.5694		3.5940	2.6694	4.1807
F8	2.8519	2.3817	1.3554	2.3156	4.1807	2.6694	3.5940		3.5694	2.6917
F9	4.3224	2.9698	2.3748	1.3273	5.1743	5.1785	2.6694	3.5694		2.2136
F10	4.8513	3.7141	2.3499	1.3291	6.0440	5.1743	4.1807	2.6917	2.2136

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.329	C1	C2	F7	117.516
C2	C1	F5	122.359	C2	C1	F6	124.762
C2	C3	C4	126.329	C2	C3	F8	116.154
C3	C2	F7	116.154	C3	C4	F9	124.762
C3	C4	F10	122.359	C4	C3	F8	117.516
F5	C1	F6	112.879	F9	C4	F10	112.879

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.447
2	C	0.183
3	C	0.183
4	C	0.447
5	F	-0.196
6	F	-0.191
7	F	-0.243
8	F	-0.243
9	F	-0.191
10	F	-0.196

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	-52.627	-0.203	0.000
y	-0.203	-50.272	0.000
z	0.000	0.000	-48.542

Traceless
	x	y	z
x	-3.220	-0.203	0.000
y	-0.203	0.312	0.000
z	0.000	0.000	2.908

Polar
3z²-r²	5.816
x²-y²	-2.355
xy	-0.203
xz	0.000
yz	0.000

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

	x	y	z
x	6.448	0.050	0.000
y	0.050	12.750	0.000
z	0.000	0.000	3.368

<r²> (average value of r²) Å²

<r²>	423.243
(<r²>)^1/2	20.573

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-750.637918
Energy at 298.15K	-750.638726
HF Energy	-750.637918
Nuclear repulsion energy	562.431554

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	1769	1744	54.72
2	A	1371	1352	10.58
3	A	1324	1306	172.95
4	A	1125	1109	245.47
5	A	697	688	0.18
6	A	582	574	1.29
7	A	493	487	0.03
8	A	449	443	0.00
9	A	365	360	0.52
10	A	242	238	0.53
11	A	176	174	0.33
12	A	99	98	0.11
13	A	55	55	0.00
14	B	1747	1723	260.89
15	B	1320	1302	239.67
16	B	1187	1170	72.21
17	B	958	945	173.70
18	B	598	590	3.29
19	B	557	549	0.10
20	B	510	503	5.09
21	B	387	381	2.35
22	B	284	281	3.07
23	B	198	195	2.17
24	B	101	100	0.31

Unscaled Zero Point Vibrational Energy (zpe) 8296.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8182.9 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
0.06394	0.03178	0.02380

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	0.071	1.563	-0.388
C2	0.236	0.685	0.623
C3	-0.236	-0.685	0.623
C4	-0.071	-1.563	-0.388
F5	0.584	2.786	-0.390
F6	-0.584	1.280	-1.509
F7	0.879	1.108	1.743
F8	-0.879	-1.108	1.743
F9	0.584	-1.280	-1.509
F10	-0.584	-2.786	-0.390

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3490	2.4835	3.1294	1.3260	1.3292	2.3238	3.5468	3.0986	4.3983
C2	1.3490		1.4486	2.4835	2.3586	2.3603	1.3594	2.3904	2.9195	3.7074
C3	2.4835	1.4486		1.3490	3.7074	2.9195	2.3904	1.3594	2.3603	2.3586
C4	3.1294	2.4835	1.3490		4.3983	3.0986	3.5468	2.3238	1.3292	1.3260
F5	1.3260	2.3586	3.7074	4.3983		2.2098	2.7303	4.6751	4.2170	5.6932
F6	1.3292	2.3603	2.9195	3.0986	2.2098		3.5702	4.0455	2.8130	4.2170
F7	2.3238	1.3594	2.3904	3.5468	2.7303	3.5702		2.8291	4.0455	4.6751
F8	3.5468	2.3904	1.3594	2.3238	4.6751	4.0455	2.8291		3.5702	2.7303
F9	3.0986	2.9195	2.3603	1.3292	4.2170	2.8130	4.0455	3.5702		2.2098
F10	4.3983	3.7074	2.3586	1.3260	5.6932	4.2170	4.6751	2.7303	2.2098

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.141	C1	C2	F7	118.184
C2	C1	F5	123.699	C2	C1	F6	123.596
C2	C3	C4	125.141	C2	C3	F8	116.669
C3	C2	F7	116.669	C3	C4	F9	123.596
C3	C4	F10	123.699	C4	C3	F8	118.184
F5	C1	F6	112.667	F9	C4	F10	112.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.443
2	C	0.182
3	C	0.182
4	C	0.443
5	F	-0.190
6	F	-0.194
7	F	-0.241
8	F	-0.241
9	F	-0.194
10	F	-0.190

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	-0.894	0.894
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.562	-1.110	0.000
y	-1.110	-50.261	0.000
z	0.000	0.000	-52.199

Traceless
	x	y	z
x	1.668	-1.110	0.000
y	-1.110	0.619	0.000
z	0.000	0.000	-2.287

Polar
3z²-r²	-4.575
x²-y²	0.699
xy	-1.110
xz	0.000
yz	0.000

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

	x	y	z
x	4.240	0.812	0.000
y	0.812	9.705	0.000
z	0.000	0.000	7.188

<r²> (average value of r²) Å²

<r²>	389.689
(<r²>)^1/2	19.741

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)