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 BLYP/6-31G**

	hartrees
Energy at 0K	-751.273024
Energy at 298.15K	-751.273717
HF Energy	-751.273024
Nuclear repulsion energy	555.080411

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1746	1732	0.00
2	A_g	1374	1363	0.00
3	A_g	1274	1264	0.00
4	A_g	1146	1137	0.00
5	A_g	687	682	0.00
6	A_g	562	558	0.00
7	A_g	364	361	0.00
8	A_g	336	334	0.00
9	A_g	215	214	0.00
10	A_u	459	456	0.41
11	A_u	320	317	2.61
12	A_u	103	102	0.02
13	A_u	12	11	0.08
14	B_g	527	523	0.00
15	B_g	425	421	0.00
16	B_g	165	164	0.00
17	B_u	1703	1690	323.45
18	B_u	1293	1283	364.69
19	B_u	1169	1160	225.07
20	B_u	922	914	255.50
21	B_u	590	585	2.06
22	B_u	469	466	2.28
23	B_u	278	275	3.87
24	B_u	136	134	0.71

Unscaled Zero Point Vibrational Energy (zpe) 8135.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 8073.2 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 BLYP/6-31G**

A	B	C
0.07956	0.02732	0.02034

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.875
C2	0.468	0.557
C3	-0.468	-0.557
C4	-0.155	-1.875
F5	1.087	2.834
F6	-1.087	2.364
F7	1.792	0.226
F8	-1.792	-0.226
F9	1.087	-2.364
F10	-1.087	-2.834

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3540	2.5108	3.7627	1.3371	1.3353	2.3232	2.8644	4.3400	4.8697
C2	1.3540		1.4551	2.5108	2.3590	2.3834	1.3651	2.3913	2.9863	3.7305
C3	2.5108	1.4551		1.3540	3.7305	2.9863	2.3913	1.3651	2.3834	2.3590
C4	3.7627	2.5108	1.3540		4.8697	4.3400	2.8644	2.3232	1.3353	1.3371
F5	1.3371	2.3590	3.7305	4.8697		2.2249	2.7010	4.2012	5.1973	6.0701
F6	1.3353	2.3834	2.9863	4.3400	2.2249		3.5860	2.6839	5.2038	5.1973
F7	2.3232	1.3651	2.3913	2.8644	2.7010	3.5860		3.6119	2.6839	4.2012
F8	2.8644	2.3913	1.3651	2.3232	4.2012	2.6839	3.6119		3.5860	2.7010
F9	4.3400	2.9863	2.3834	1.3353	5.1973	5.2038	2.6839	3.5860		2.2249
F10	4.8697	3.7305	2.3590	1.3371	6.0701	5.1973	4.2012	2.7010	2.2249

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.677	C1	C2	F7	117.387
C2	C1	F5	122.464	C2	C1	F6	124.811
C2	C3	C4	126.677	C2	C3	F8	115.936
C3	C2	F7	115.936	C3	C4	F9	124.811
C3	C4	F10	122.464	C4	C3	F8	117.387
F5	C1	F6	112.726	F9	C4	F10	112.726

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.441
2	C	0.208
3	C	0.208
4	C	0.441
5	F	-0.201
6	F	-0.196
7	F	-0.252
8	F	-0.252
9	F	-0.196
10	F	-0.201

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	-53.091	-0.200	0.000
y	-0.200	-50.881	0.000
z	0.000	0.000	-48.417

Traceless
	x	y	z
x	-3.442	-0.200	0.000
y	-0.200	-0.127	0.000
z	0.000	0.000	3.569

Polar
3z²-r²	7.138
x²-y²	-2.210
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	6.498	0.040	0.000
y	0.040	12.840	0.000
z	0.000	0.000	3.332

<r²> (average value of r²) Å²

<r²>	426.922
(<r²>)^1/2	20.662

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-751.272640
Energy at 298.15K	-751.273384
HF Energy	-751.272640
Nuclear repulsion energy	559.795501

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1743	1729	52.29
2	A	1337	1326	6.81
3	A	1288	1278	165.42
4	A	1098	1090	249.38
5	A	684	679	0.15
6	A	574	569	1.09
7	A	484	480	0.00
8	A	443	439	0.01
9	A	361	358	0.57
10	A	246	244	0.51
11	A	176	174	0.35
12	A	98	97	0.16
13	A	56	56	0.00
14	B	1723	1710	250.84
15	B	1284	1274	226.39
16	B	1156	1147	71.23
17	B	940	933	177.09
18	B	591	586	3.09
19	B	552	547	0.11
20	B	498	494	5.01
21	B	382	379	2.52
22	B	283	281	3.40
23	B	198	197	2.47
24	B	101	100	0.33

Unscaled Zero Point Vibrational Energy (zpe) 8147.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 8084.3 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 BLYP/6-31G**

A	B	C
0.06351	0.03149	0.02351

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.182	1.563	-0.389
C2	0.119	0.717	0.619
C3	-0.119	-0.717	0.619
C4	0.182	-1.563	-0.389
F5	0.119	2.862	-0.383
F6	-0.775	1.178	-1.524
F7	0.677	1.241	1.754
F8	-0.677	-1.241	1.754
F9	0.775	-1.178	-1.524
F10	-0.119	-2.862	-0.383

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3499	2.4939	3.1477	1.3335	1.3376	2.3310	3.5635	3.1175	4.4260
C2	1.3499		1.4537	2.4939	2.3678	2.3674	1.3690	2.3990	2.9352	3.7246
C3	2.4939	1.4537		1.3499	3.7246	2.9352	2.3990	1.3690	2.3674	2.3678
C4	3.1477	2.4939	1.3499		4.4260	3.1175	3.5635	2.3310	1.3376	1.3335
F5	1.3335	2.3678	3.7246	4.4260		2.2221	2.7402	4.6943	4.2490	5.7294
F6	1.3376	2.3674	2.9352	3.1175	2.2221		3.5860	4.0751	2.8192	4.2490
F7	2.3310	1.3690	2.3990	3.5635	2.7402	3.5860		2.8274	4.0751	4.6943
F8	3.5635	2.3990	1.3690	2.3310	4.6943	4.0751	2.8274		3.5860	2.7402
F9	3.1175	2.9352	2.3674	1.3376	4.2490	2.8192	4.0751	3.5860		2.2221
F10	4.4260	3.7246	2.3678	1.3335	5.7294	4.2490	4.6943	2.7402	2.2221

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.592	C1	C2	F7	118.037
C2	C1	F5	123.865	C2	C1	F6	123.505
C2	C3	C4	125.592	C2	C3	F8	116.363
C3	C2	F7	116.363	C3	C4	F9	123.505
C3	C4	F10	123.865	C4	C3	F8	118.037
F5	C1	F6	112.590	F9	C4	F10	112.590

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.438
2	C	0.207
3	C	0.207
4	C	0.438
5	F	-0.195
6	F	-0.201
7	F	-0.249
8	F	-0.249
9	F	-0.201
10	F	-0.195

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	-0.858	0.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.189	-0.979	0.000
y	-0.979	-51.095	0.000
z	0.000	0.000	-52.631

Traceless
	x	y	z
x	2.674	-0.979	0.000
y	-0.979	-0.185	0.000
z	0.000	0.000	-2.489

Polar
3z²-r²	-4.979
x²-y²	1.906
xy	-0.979
xz	0.000
yz	0.000

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

	x	y	z
x	4.081	-0.115	0.000
y	-0.115	9.907	0.000
z	0.000	0.000	7.236

<r²> (average value of r²) Å²

<r²>	393.619
(<r²>)^1/2	19.840

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)