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 HF/CEP-121G

	hartrees
Energy at 0K	-164.782325
Energy at 298.15K
HF Energy	-164.782325
Nuclear repulsion energy	299.989809

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2009	1833	0.00
2	A_g	1496	1365	0.00
3	A_g	1376	1256	0.00
4	A_g	1218	1111	0.00
5	A_g	721	658	0.00
6	A_g	597	545	0.00
7	A_g	389	355	0.00
8	A_g	358	327	0.00
9	A_g	226	206	0.00
10	A_u	625	570	9.01
11	A_u	356	325	18.47
12	A_u	124	113	0.75
13	A_u	36i	33i	0.16
14	B_g	700	639	0.00
15	B_g	487	444	0.00
16	B_g	191	175	0.00
17	B_u	1931	1762	390.03
18	B_u	1395	1273	379.85
19	B_u	1246	1137	305.73
20	B_u	976	891	287.68
21	B_u	634	579	6.98
22	B_u	496	453	11.67
23	B_u	302	275	11.20
24	B_u	138	126	1.97

Unscaled Zero Point Vibrational Energy (zpe) 8976.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8190.7 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 HF/CEP-121G

A	B	C
0.08008	0.02729	0.02035

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.156	1.862
C2	0.460	0.573
C3	-0.460	-0.573
C4	-0.156	-1.862
F5	1.082	2.832
F6	-1.082	2.373
F7	1.789	0.238
F8	-1.789	-0.238
F9	1.082	-2.373
F10	-1.082	-2.832

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3249	2.5118	3.7375	1.3412	1.3390	2.3038	2.8625	4.3349	4.8548
C2	1.3249		1.4698	2.5118	2.3432	2.3703	1.3707	2.3913	3.0103	3.7380
C3	2.5118	1.4698		1.3249	3.7380	3.0103	2.3913	1.3707	2.3703	2.3432
C4	3.7375	2.5118	1.3249		4.8548	4.3349	2.8625	2.3038	1.3390	1.3412
F5	1.3412	2.3432	3.7380	4.8548		2.2126	2.6889	4.2036	5.2046	6.0635
F6	1.3390	2.3703	3.0103	4.3349	2.2126		3.5781	2.7045	5.2154	5.2046
F7	2.3038	1.3707	2.3913	2.8625	2.6889	3.5781		3.6103	2.7045	4.2036
F8	2.8625	2.3913	1.3707	2.3038	4.2036	2.7045	3.6103		3.5781	2.6889
F9	4.3349	3.0103	2.3703	1.3390	5.2046	5.2154	2.7045	3.5781		2.2126
F10	4.8548	3.7380	2.3432	1.3412	6.0635	5.2046	4.2036	2.6889	2.2126

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	117.439
C2	C1	F5	123.021	C2	C1	F6	125.692
C2	C3	C4	127.926	C2	C3	F8	114.635
C3	C2	F7	114.635	C3	C4	F9	125.692
C3	C4	F10	123.021	C4	C3	F8	117.439
F5	C1	F6	111.287	F9	C4	F10	111.287

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.306
2	C	0.365
3	C	0.365
4	C	0.306
5	F	-0.210
6	F	-0.206
7	F	-0.256
8	F	-0.256
9	F	-0.206
10	F	-0.210

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	-62.707	-0.419	0.000
y	-0.419	-59.858	0.000
z	0.000	0.000	-49.672

Traceless
	x	y	z
x	-7.942	-0.419	0.000
y	-0.419	-3.669	0.000
z	0.000	0.000	11.610

Polar
3z²-r²	23.221
x²-y²	-2.849
xy	-0.419
xz	0.000
yz	0.000

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

	x	y	z
x	5.745	-0.575	0.000
y	-0.575	11.330	0.000
z	0.000	0.000	3.347

<r²> (average value of r²) Å²

<r²>	337.618
(<r²>)^1/2	18.374

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-164.785238
Energy at 298.15K	-164.786632
HF Energy	-164.785238
Nuclear repulsion energy	301.435764

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2001	1826	89.13
2	A	1467	1339	23.47
3	A	1393	1271	152.13
4	A	1175	1073	284.31
5	A	739	674	0.24
6	A	709	647	1.71
7	A	546	498	0.09
8	A	481	439	2.46
9	A	386	353	3.12
10	A	274	250	0.01
11	A	198	181	0.58
12	A	101	92	1.12
13	A	49	45	0.00
14	B	1963	1791	218.63
15	B	1394	1272	247.96
16	B	1247	1138	124.05
17	B	995	908	193.28
18	B	673	614	6.15
19	B	638	582	8.47
20	B	574	524	8.84
21	B	427	390	12.83
22	B	305	278	8.55
23	B	217	198	7.92
24	B	117	107	1.25

Unscaled Zero Point Vibrational Energy (zpe) 9034.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8244.1 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 HF/CEP-121G

A	B	C
0.06452	0.03018	0.02378

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.165	1.590	-0.367
C2	0.153	0.718	0.573
C3	-0.153	-0.718	0.573
C4	0.165	-1.590	-0.367
F5	0.153	2.888	-0.344
F6	-0.851	1.271	-1.476
F7	0.827	1.165	1.682
F8	-0.827	-1.165	1.682
F9	0.851	-1.271	-1.476
F10	-0.153	-2.888	-0.344

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3217	2.4922	3.1980	1.3365	1.3425	2.3157	3.4967	3.2324	4.4785
C2	1.3217		1.4678	2.4922	2.3560	2.3480	1.3721	2.3948	2.9391	3.7331
C3	2.4922	1.4678		1.3217	3.7331	2.9391	2.3948	1.3721	2.3480	2.3560
C4	3.1980	2.4922	1.3217		4.4785	3.2324	3.4967	2.3157	1.3425	1.3365
F5	1.3365	2.3560	3.7331	4.4785		2.2152	2.7430	4.6358	4.3661	5.7843
F6	1.3425	2.3480	2.9391	3.2324	2.2152		3.5773	3.9878	3.0586	4.3661
F7	2.3157	1.3721	2.3948	3.4967	2.7430	3.5773		2.8575	3.9878	4.6358
F8	3.4967	2.3948	1.3721	2.3157	4.6358	3.9878	2.8575		3.5773	2.7430
F9	3.2324	2.9391	2.3480	1.3425	4.3661	3.0586	3.9878	3.5773		2.2152
F10	4.4785	3.7331	2.3560	1.3365	5.7843	4.3661	4.6358	2.7430	2.2152

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.532	C1	C2	F7	118.538
C2	C1	F5	124.831	C2	C1	F6	123.602
C2	C3	C4	126.532	C2	C3	F8	114.927
C3	C2	F7	114.927	C3	C4	F9	123.602
C3	C4	F10	124.831	C4	C3	F8	118.538
F5	C1	F6	111.566	F9	C4	F10	111.566

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.428
2	C	0.258
3	C	0.258
4	C	0.428
5	F	-0.206
6	F	-0.220
7	F	-0.260
8	F	-0.260
9	F	-0.220
10	F	-0.206

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	-0.830	0.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.946	-2.464	0.000
y	-2.464	-59.516	0.000
z	0.000	0.000	-59.934

Traceless
	x	y	z
x	6.779	-2.464	0.000
y	-2.464	-3.076	0.000
z	0.000	0.000	-3.704

Polar
3z²-r²	-7.407
x²-y²	6.570
xy	-2.464
xz	0.000
yz	0.000

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

	x	y	z
x	4.126	-0.244	0.000
y	-0.244	8.232	0.000
z	0.000	0.000	6.617

<r²> (average value of r²) Å²

<r²>	314.520
(<r²>)^1/2	17.735

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HF/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: HF/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)