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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-750.451720
Energy at 298.15K
HF Energy	-750.451720
Nuclear repulsion energy	554.686896

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1873	1790	0.00
2	A_g	1446	1382	0.00
3	A_g	1329	1270	0.00
4	A_g	1186	1134	0.00
5	A_g	698	667	0.00
6	A_g	573	547	0.00
7	A_g	373	356	0.00
8	A_g	338	324	0.00
9	A_g	217	208	0.00
10	A_u	541	517	2.70
11	A_u	328	313	9.24
12	A_u	110	106	0.24
13	A_u	16i	16i	0.08
14	B_g	646	618	0.00
15	B_g	450	430	0.00
16	B_g	172	164	0.00
17	B_u	1820	1739	277.82
18	B_u	1343	1284	311.46
19	B_u	1213	1159	185.72
20	B_u	947	905	217.57
21	B_u	599	573	4.77
22	B_u	471	450	5.97
23	B_u	284	271	6.34
24	B_u	134	128	1.35

Unscaled Zero Point Vibrational Energy (zpe) 8536.7 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 8160.2 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 PBE1PBE/6-31G

A	B	C
0.07887	0.02749	0.02039

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.154	1.857
C2	0.458	0.556
C3	-0.458	-0.556
C4	-0.154	-1.857
F5	1.097	2.825
F6	-1.097	2.363
F7	1.795	0.222
F8	-1.795	-0.222
F9	1.097	-2.363
F10	-1.097	-2.825

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3359	2.4898	3.7271	1.3505	1.3494	2.3162	2.8506	4.3241	4.8461
C2	1.3359		1.4408	2.4898	2.3568	2.3835	1.3785	2.3839	2.9883	3.7211
C3	2.4898	1.4408		1.3359	3.7211	2.9883	2.3839	1.3785	2.3835	2.3568
C4	3.7271	2.4898	1.3359		4.8461	4.3241	2.8506	2.3162	1.3494	1.3505
F5	1.3505	2.3568	3.7211	4.8461		2.2411	2.6945	4.2010	5.1879	6.0602
F6	1.3494	2.3835	2.9883	4.3241	2.2411		3.5979	2.6783	5.2103	5.1879
F7	2.3162	1.3785	2.3839	2.8506	2.6945	3.5979		3.6181	2.6783	4.2010
F8	2.8506	2.3839	1.3785	2.3162	4.2010	2.6783	3.6181		3.5979	2.6945
F9	4.3241	2.9883	2.3835	1.3494	5.1879	5.2103	2.6783	3.5979		2.2411
F10	4.8461	3.7211	2.3568	1.3505	6.0602	5.1879	4.2010	2.6945	2.2411

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.411	C1	C2	F7	117.138
C2	C1	F5	122.637	C2	C1	F6	125.151
C2	C3	C4	127.411	C2	C3	F8	115.451
C3	C2	F7	115.451	C3	C4	F9	125.151
C3	C4	F10	122.637	C4	C3	F8	117.138
F5	C1	F6	112.212	F9	C4	F10	112.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.563
2	C	0.250
3	C	0.250
4	C	0.563
5	F	-0.262
6	F	-0.258
7	F	-0.293
8	F	-0.293
9	F	-0.258
10	F	-0.262

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	-57.741	-0.179	0.000
y	-0.179	-55.708	0.000
z	0.000	0.000	-48.994

Traceless
	x	y	z
x	-5.390	-0.179	0.000
y	-0.179	-2.340	0.000
z	0.000	0.000	7.730

Polar
3z²-r²	15.460
x²-y²	-2.033
xy	-0.179
xz	0.000
yz	0.000

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

	x	y	z
x	5.996	-0.179	0.000
y	-0.179	11.711	0.000
z	0.000	0.000	2.551

<r²> (average value of r²) Å²

<r²>	428.056
(<r²>)^1/2	20.690

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-750.451411
Energy at 298.15K	-750.452369
HF Energy	-750.451411
Nuclear repulsion energy	559.304429

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1869	1787	61.20
2	A	1413	1351	22.08
3	A	1345	1286	116.66
4	A	1136	1086	208.27
5	A	697	666	0.30
6	A	661	632	1.14
7	A	501	479	0.07
8	A	450	430	0.67
9	A	370	354	1.71
10	A	253	242	0.20
11	A	181	173	0.42
12	A	98	94	0.51
13	A	54	52	0.00
14	B	1840	1758	197.12
15	B	1339	1280	201.37
16	B	1210	1157	65.26
17	B	963	921	146.53
18	B	600	574	4.71
19	B	585	559	1.36
20	B	536	513	6.30
21	B	388	371	6.45
22	B	287	275	5.37
23	B	204	195	5.11
24	B	107	102	0.60

Unscaled Zero Point Vibrational Energy (zpe) 8543.9 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 8167.1 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 PBE1PBE/6-31G

A	B	C
0.06341	0.03146	0.02361

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.175	1.554	-0.382
C2	0.121	0.710	0.606
C3	-0.121	-0.710	0.606
C4	0.175	-1.554	-0.382
F5	0.121	2.867	-0.373
F6	-0.790	1.173	-1.525
F7	0.699	1.226	1.748
F8	-0.699	-1.226	1.748
F9	0.790	-1.173	-1.525
F10	-0.121	-2.867	-0.373

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3324	2.4709	3.1275	1.3465	1.3523	2.3257	3.5410	3.1103	4.4218
C2	1.3324		1.4411	2.4709	2.3689	2.3630	1.3799	2.3928	2.9214	3.7171
C3	2.4709	1.4411		1.3324	3.7171	2.9214	2.3928	1.3799	2.3630	2.3689
C4	3.1275	2.4709	1.3324		4.4218	3.1103	3.5410	2.3257	1.3523	1.3465
F5	1.3465	2.3689	3.7171	4.4218		2.2420	2.7438	4.6824	4.2546	5.7401
F6	1.3523	2.3630	2.9214	3.1103	2.2420		3.5959	4.0590	2.8285	4.2546
F7	2.3257	1.3799	2.3928	3.5410	2.7438	3.5959		2.8220	4.0590	4.6824
F8	3.5410	2.3928	1.3799	2.3257	4.6824	4.0590	2.8220		3.5959	2.7438
F9	3.1103	2.9214	2.3630	1.3523	4.2546	2.8285	4.0590	3.5959		2.2420
F10	4.4218	3.7171	2.3689	1.3465	5.7401	4.2546	4.6824	2.7438	2.2420

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.927	C1	C2	F7	118.051
C2	C1	F5	124.322	C2	C1	F6	123.321
C2	C3	C4	125.927	C2	C3	F8	116.018
C3	C2	F7	116.018	C3	C4	F9	123.321
C3	C4	F10	124.322	C4	C3	F8	118.051
F5	C1	F6	112.346	F9	C4	F10	112.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.569
2	C	0.242
3	C	0.242
4	C	0.569
5	F	-0.257
6	F	-0.265
7	F	-0.288
8	F	-0.288
9	F	-0.265
10	F	-0.257

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	-0.705	0.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.626	-1.512	0.000
y	-1.512	-55.533	0.000
z	0.000	0.000	-56.556

Traceless
	x	y	z
x	5.419	-1.512	0.000
y	-1.512	-1.942	0.000
z	0.000	0.000	-3.477

Polar
3z²-r²	-6.953
x²-y²	4.907
xy	-1.512
xz	0.000
yz	0.000

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

	x	y	z
x	3.399	-0.034	0.000
y	-0.034	8.837	0.000
z	0.000	0.000	6.650

<r²> (average value of r²) Å²

<r²>	395.074
(<r²>)^1/2	19.876

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)