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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-751.669362
Energy at 298.15K
HF Energy	-751.669362
Nuclear repulsion energy	562.121022

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1822	1762	0.00
2	A_g	1415	1368	0.00
3	A_g	1313	1269	0.00
4	A_g	1185	1145	0.00
5	A_g	718	694	0.00
6	A_g	589	570	0.00
7	A_g	379	366	0.00
8	A_g	354	342	0.00
9	A_g	222	215	0.00
10	A_u	564	545	1.70
11	A_u	343	331	3.28
12	A_u	108	105	0.04
13	A_u	13i	13i	0.11
14	B_g	643	622	0.00
15	B_g	468	452	0.00
16	B_g	177	171	0.00
17	B_u	1769	1710	402.54
18	B_u	1334	1289	425.09
19	B_u	1209	1168	277.15
20	B_u	962	930	300.77
21	B_u	622	602	3.76
22	B_u	497	480	2.90
23	B_u	293	283	4.46
24	B_u	137	132	0.65

Unscaled Zero Point Vibrational Energy (zpe) 8553.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 8268.1 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 B3LYP/cc-pVTZ

A	B	C
0.08215	0.02783	0.02079

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.152	1.856
C2	0.462	0.558
C3	-0.462	-0.558
C4	-0.152	-1.856
F5	1.066	2.803
F6	-1.066	2.347
F7	1.768	0.235
F8	-1.768	-0.235
F9	1.066	-2.347
F10	-1.066	-2.803

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3347	2.4908	3.7244	1.3159	1.3136	2.2886	2.8392	4.3009	4.8155
C2	1.3347		1.4489	2.4908	2.3249	2.3530	1.3451	2.3672	2.9666	3.6919
C3	2.4908	1.4489		1.3347	3.6919	2.9666	2.3672	1.3451	2.3530	2.3249
C4	3.7244	2.4908	1.3347		4.8155	4.3009	2.8392	2.2886	1.3136	1.3159
F5	1.3159	2.3249	3.6919	4.8155		2.1805	2.6620	4.1548	5.1496	5.9975
F6	1.3136	2.3530	2.9666	4.3009	2.1805		3.5344	2.6756	5.1551	5.1496
F7	2.2886	1.3451	2.3672	2.8392	2.6620	3.5344		3.5675	2.6756	4.1548
F8	2.8392	2.3672	1.3451	2.2886	4.1548	2.6756	3.5675		3.5344	2.6620
F9	4.3009	2.9666	2.3530	1.3136	5.1496	5.1551	2.6756	3.5344		2.1805
F10	4.8155	3.6919	2.3249	1.3159	5.9975	5.1496	4.1548	2.6620	2.1805

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.921	C1	C2	F7	117.306
C2	C1	F5	122.594	C2	C1	F6	125.364
C2	C3	C4	126.921	C2	C3	F8	115.773
C3	C2	F7	115.773	C3	C4	F9	125.364
C3	C4	F10	122.594	C4	C3	F8	117.306
F5	C1	F6	112.041	F9	C4	F10	112.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.326
2	C	0.059
3	C	0.059
4	C	0.326
5	F	-0.121
6	F	-0.111
7	F	-0.153
8	F	-0.153
9	F	-0.111
10	F	-0.121

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	-55.360	-0.249	0.000
y	-0.249	-52.732	0.000
z	0.000	0.000	-49.387

Traceless
	x	y	z
x	-4.301	-0.249	0.000
y	-0.249	-0.359	0.000
z	0.000	0.000	4.660

Polar
3z²-r²	9.319
x²-y²	-2.628
xy	-0.249
xz	0.000
yz	0.000

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

	x	y	z
x	6.836	-0.014	0.000
y	-0.014	12.744	0.000
z	0.000	0.000	4.125

<r²> (average value of r²) Å²

<r²>	419.424
(<r²>)^1/2	20.480

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-751.671202
Energy at 298.15K	-751.672374
HF Energy	-751.671202
Nuclear repulsion energy	565.079340

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1825	1764	67.45
2	A	1377	1331	4.38
3	A	1325	1280	180.99
4	A	1139	1101	292.51
5	A	717	693	0.17
6	A	666	644	0.81
7	A	536	518	0.00
8	A	473	457	0.11
9	A	379	366	0.74
10	A	262	253	0.36
11	A	183	176	0.37
12	A	97	94	0.17
13	A	46	44	0.00
14	B	1795	1735	293.22
15	B	1326	1282	272.05
16	B	1188	1148	113.86
17	B	982	949	203.58
18	B	632	611	1.56
19	B	625	604	6.54
20	B	562	544	3.52
21	B	421	407	3.33
22	B	297	287	4.21
23	B	208	201	2.49
24	B	107	104	0.30

Unscaled Zero Point Vibrational Energy (zpe) 8583.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 8297.1 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 B3LYP/cc-pVTZ

A	B	C
0.06562	0.03088	0.02438

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.183	1.572	-0.370
C2	0.149	0.708	0.585
C3	-0.149	-0.708	0.585
C4	0.183	-1.572	-0.370
F5	0.149	2.841	-0.358
F6	-0.864	1.252	-1.448
F7	0.814	1.176	1.664
F8	-0.814	-1.176	1.664
F9	0.864	-1.252	-1.448
F10	-0.149	-2.841	-0.358

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3296	2.4716	3.1648	1.3119	1.3155	2.2990	3.4765	3.1990	4.4129
C2	1.3296		1.4469	2.4716	2.3323	2.3362	1.3512	2.3755	2.9131	3.6841
C3	2.4716	1.4469		1.3296	3.6841	2.9131	2.3755	1.3512	2.3362	2.3323
C4	3.1648	2.4716	1.3296		4.4129	3.1990	3.4765	2.2990	1.3155	1.3119
F5	1.3119	2.3323	3.6841	4.4129		2.1773	2.7023	4.5996	4.2955	5.6897
F6	1.3155	2.3362	2.9131	3.1990	2.1773		3.5369	3.9477	3.0428	4.2955
F7	2.2990	1.3512	2.3755	3.4765	2.7023	3.5369		2.8614	3.9477	4.5996
F8	3.4765	2.3755	1.3512	2.2990	4.5996	3.9477	2.8614		3.5369	2.7023
F9	3.1990	2.9131	2.3362	1.3155	4.2955	3.0428	3.9477	3.5369		2.1773
F10	4.4129	3.6841	2.3323	1.3119	5.6897	4.2955	4.5996	2.7023	2.1773

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.749	C1	C2	F7	118.091
C2	C1	F5	124.002	C2	C1	F6	124.063
C2	C3	C4	125.749	C2	C3	F8	116.157
C3	C2	F7	116.157	C3	C4	F9	124.063
C3	C4	F10	124.002	C4	C3	F8	118.091
F5	C1	F6	111.926	F9	C4	F10	111.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.336
2	C	0.061
3	C	0.061
4	C	0.336
5	F	-0.115
6	F	-0.119
7	F	-0.162
8	F	-0.162
9	F	-0.119
10	F	-0.115

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	-0.933	0.933
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.875	-1.413	0.000
y	-1.413	-52.781	0.000
z	0.000	0.000	-54.260

Traceless
	x	y	z
x	2.645	-1.413	0.000
y	-1.413	-0.214	0.000
z	0.000	0.000	-2.432

Polar
3z²-r²	-4.863
x²-y²	1.906
xy	-1.413
xz	0.000
yz	0.000

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

	x	y	z
x	4.990	-0.089	0.000
y	-0.089	9.820	0.000
z	0.000	0.000	7.388

<r²> (average value of r²) Å²

<r²>	389.033
(<r²>)^1/2	19.724

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)