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/CEP-121G

	hartrees
Energy at 0K	-167.465828
Energy at 298.15K
HF Energy	-167.465828
Nuclear repulsion energy	294.770123

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1779	1734	0.00
2	A_g	1354	1320	0.00
3	A_g	1225	1194	0.00
4	A_g	1102	1074	0.00
5	A_g	658	641	0.00
6	A_g	543	529	0.00
7	A_g	357	348	0.00
8	A_g	325	317	0.00
9	A_g	209	204	0.00
10	A_u	492	479	1.17
11	A_u	309	301	9.42
12	A_u	107	104	0.35
13	A_u	32i	31i	0.10
14	B_g	575	560	0.00
15	B_g	411	401	0.00
16	B_g	162	158	0.00
17	B_u	1725	1681	305.55
18	B_u	1238	1206	359.31
19	B_u	1123	1095	190.74
20	B_u	886	863	245.48
21	B_u	572	557	3.63
22	B_u	447	436	7.51
23	B_u	277	270	6.86
24	B_u	129	126	1.45

Unscaled Zero Point Vibrational Energy (zpe) 7986.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7782.4 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 B3LYP/CEP-121G

A	B	C
0.07678	0.02654	0.01972

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.889
C2	0.461	0.569
C3	-0.461	-0.569
C4	-0.155	-1.889
F5	1.110	2.871
F6	-1.110	2.409
F7	1.821	0.234
F8	-1.821	-0.234
F9	1.110	-2.409
F10	-1.110	-2.871

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3545	2.5345	3.7906	1.3703	1.3684	2.3485	2.9005	4.4030	4.9257
C2	1.3545		1.4658	2.5345	2.3917	2.4197	1.4008	2.4199	3.0486	3.7829
C3	2.5345	1.4658		1.3545	3.7829	3.0486	2.4199	1.4008	2.4197	2.3917
C4	3.7906	2.5345	1.3545		4.9257	4.4030	2.9005	2.3485	1.3684	1.3703
F5	1.3703	2.3917	3.7829	4.9257		2.2684	2.7318	4.2706	5.2807	6.1573
F6	1.3684	2.4197	3.0486	4.4030	2.2684		3.6507	2.7370	5.3056	5.2807
F7	2.3485	1.4008	2.4199	2.9005	2.7318	3.6507		3.6726	2.7370	4.2706
F8	2.9005	2.4199	1.4008	2.3485	4.2706	2.7370	3.6726		3.6507	2.7318
F9	4.4030	3.0486	2.4197	1.3684	5.2807	5.3056	2.7370	3.6507		2.2684
F10	4.9257	3.7829	2.3917	1.3703	6.1573	5.2807	4.2706	2.7318	2.2684

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.926	C1	C2	F7	116.925
C2	C1	F5	122.748	C2	C1	F6	125.408
C2	C3	C4	127.926	C2	C3	F8	115.149
C3	C2	F7	115.149	C3	C4	F9	125.408
C3	C4	F10	122.748	C4	C3	F8	116.925
F5	C1	F6	111.843	F9	C4	F10	111.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.122
2	C	0.271
3	C	0.271
4	C	0.122
5	F	-0.120
6	F	-0.114
7	F	-0.159
8	F	-0.159
9	F	-0.114
10	F	-0.120

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	-60.230	-0.336	0.000
y	-0.336	-58.067	0.000
z	0.000	0.000	-49.910

Traceless
	x	y	z
x	-6.242	-0.336	0.000
y	-0.336	-2.997	0.000
z	0.000	0.000	9.239

Polar
3z²-r²	18.478
x²-y²	-2.163
xy	-0.336
xz	0.000
yz	0.000

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

	x	y	z
x	6.809	-0.207	0.000
y	-0.207	13.048	0.000
z	0.000	0.000	3.520

<r²> (average value of r²) Å²

<r²>	346.478
(<r²>)^1/2	18.614

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-167.467689
Energy at 298.15K	-167.468387
HF Energy	-167.467689
Nuclear repulsion energy	296.377455

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1786	1740	68.37
2	A	1325	1291	23.25
3	A	1236	1205	122.07
4	A	1057	1030	232.81
5	A	656	640	0.05
6	A	614	599	1.05
7	A	476	463	0.03
8	A	425	414	0.83
9	A	354	345	2.03
10	A	246	240	0.14
11	A	170	166	0.54
12	A	90	88	0.63
13	A	44	43	0.00
14	B	1744	1700	223.18
15	B	1232	1201	226.51
16	B	1114	1085	87.61
17	B	902	879	169.04
18	B	576	561	4.76
19	B	562	548	1.09
20	B	502	490	6.74
21	B	379	369	7.14
22	B	275	268	6.20
23	B	194	189	5.06
24	B	102	99	0.74

Unscaled Zero Point Vibrational Energy (zpe) 8029.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7825.1 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/CEP-121G

A	B	C
0.06175	0.02956	0.02308

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.189	1.598	-0.376
C2	0.140	0.718	0.594
C3	-0.140	-0.718	0.594
C4	0.189	-1.598	-0.376
F5	0.140	2.923	-0.363
F6	-0.883	1.254	-1.509
F7	0.808	1.210	1.726
F8	-0.808	-1.210	1.726
F9	0.883	-1.254	-1.509
F10	-0.140	-2.923	-0.363

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3501	2.5113	3.2181	1.3653	1.3720	2.3588	3.5619	3.2509	4.5210
C2	1.3501		1.4632	2.5113	2.4032	2.3989	1.4040	2.4289	2.9773	3.7749
C3	2.5113	1.4632		1.3501	3.7749	2.9773	2.4289	1.4040	2.3989	2.4032
C4	3.2181	2.5113	1.3501		4.5210	3.2509	3.5619	2.3588	1.3720	1.3653
F5	1.3653	2.4032	3.7749	4.5210		2.2679	2.7825	4.7270	4.3950	5.8524
F6	1.3720	2.3989	2.9773	3.2509	2.2679		3.6506	4.0677	3.0676	4.3950
F7	2.3588	1.4040	2.4289	3.5619	2.7825	3.6506		2.9107	4.0677	4.7270
F8	3.5619	2.4289	1.4040	2.3588	4.7270	4.0677	2.9107		3.6506	2.7825
F9	3.2509	2.9773	2.3989	1.3720	4.3950	3.0676	4.0677	3.6506		2.2679
F10	4.5210	3.7749	2.4032	1.3653	5.8524	4.3950	4.7270	2.7825	2.2679

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.371	C1	C2	F7	117.838
C2	C1	F5	124.510	C2	C1	F6	123.592
C2	C3	C4	126.371	C2	C3	F8	115.789
C3	C2	F7	115.789	C3	C4	F9	123.592
C3	C4	F10	124.510	C4	C3	F8	117.838
F5	C1	F6	111.892	F9	C4	F10	111.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.253
2	C	0.156
3	C	0.156
4	C	0.253
5	F	-0.116
6	F	-0.127
7	F	-0.166
8	F	-0.166
9	F	-0.127
10	F	-0.116

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	-0.782	0.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.398	-1.932	0.000
y	-1.932	-57.619	0.000
z	0.000	0.000	-58.355

Traceless
	x	y	z
x	5.590	-1.932	0.000
y	-1.932	-2.243	0.000
z	0.000	0.000	-3.347

Polar
3z²-r²	-6.694
x²-y²	5.222
xy	-1.932
xz	0.000
yz	0.000

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

	x	y	z
x	4.514	-0.085	0.000
y	-0.085	9.860	0.000
z	0.000	0.000	7.450

<r²> (average value of r²) Å²

<r²>	321.896
(<r²>)^1/2	17.941

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)