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 HSEh1PBE/6-31G

	hartrees
Energy at 0K	-750.519130
Energy at 298.15K
HF Energy	-750.519130
Nuclear repulsion energy	554.598806

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1869	1788	0.00
2	A_g	1443	1380	0.00
3	A_g	1325	1267	0.00
4	A_g	1183	1132	0.00
5	A_g	697	667	0.00
6	A_g	572	547	0.00
7	A_g	372	356	0.00
8	A_g	338	324	0.00
9	A_g	216	206	0.00
10	A_u	540	516	2.56
11	A_u	327	313	9.24
12	A_u	111	106	0.24
13	A_u	15i	15i	0.08
14	B_g	646	618	0.00
15	B_g	449	430	0.00
16	B_g	171	164	0.00
17	B_u	1817	1738	277.05
18	B_u	1339	1281	311.74
19	B_u	1209	1156	184.45
20	B_u	945	904	218.41
21	B_u	598	572	4.63
22	B_u	470	450	5.92
23	B_u	284	271	6.33
24	B_u	133	127	1.34

Unscaled Zero Point Vibrational Energy (zpe) 8519.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8149.4 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 HSEh1PBE/6-31G

A	B	C
0.07881	0.02750	0.02038

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

Geometric Data calculated at HSEh1PBE/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	1.796	0.222
F8	-1.796	-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		1.3358	2.4889	3.7263	1.3511	1.3501	2.3168	2.8501	4.3239	4.8458
C2	1.3358		1.4397	2.4889	2.3573	2.3840	1.3793	2.3837	2.9882	3.7208
C3	2.4889	1.4397		1.3358	3.7208	2.9882	2.3837	1.3793	2.3840	2.3573
C4	3.7263	2.4889	1.3358		4.8458	4.3239	2.8501	2.3168	1.3501	1.3511
F5	1.3511	2.3573	3.7208	4.8458		2.2421	2.6952	4.2011	5.1878	6.0605
F6	1.3501	2.3840	2.9882	4.3239	2.2421		3.5993	2.6776	5.2108	5.1878
F7	2.3168	1.3793	2.3837	2.8501	2.6952	3.5993		3.6189	2.6776	4.2011
F8	2.8501	2.3837	1.3793	2.3168	4.2011	2.6776	3.6189		3.5993	2.6952
F9	4.3239	2.9882	2.3840	1.3501	5.1878	5.2108	2.6776	3.5993		2.2421
F10	4.8458	3.7208	2.3573	1.3511	6.0605	5.1878	4.2011	2.6952	2.2421

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.419	C1	C2	F7	117.134
C2	C1	F5	122.641	C2	C1	F6	125.150
C2	C3	C4	127.419	C2	C3	F8	115.447
C3	C2	F7	115.447	C3	C4	F9	125.150
C3	C4	F10	122.641	C4	C3	F8	117.134
F5	C1	F6	112.210	F9	C4	F10	112.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.556
2	C	0.250
3	C	0.250
4	C	0.556
5	F	-0.260
6	F	-0.256
7	F	-0.291
8	F	-0.291
9	F	-0.256
10	F	-0.260

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	-57.725	-0.175	0.000
y	-0.175	-55.710	0.000
z	0.000	0.000	-48.968

Traceless
	x	y	z
x	-5.386	-0.175	0.000
y	-0.175	-2.363	0.000
z	0.000	0.000	7.749

Polar
3z²-r²	15.499
x²-y²	-2.015
xy	-0.175
xz	0.000
yz	0.000

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

	x	y	z
x	6.014	-0.168	0.000
y	-0.168	11.746	0.000
z	0.000	0.000	2.549

<r²> (average value of r²) Å²

<r²>	428.087
(<r²>)^1/2	20.690

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-750.518695
Energy at 298.15K	-750.519646
HF Energy	-750.518695
Nuclear repulsion energy	559.276132

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1866	1785	60.90
2	A	1411	1349	21.99
3	A	1341	1283	115.87
4	A	1132	1083	209.22
5	A	696	666	0.30
6	A	661	632	1.13
7	A	500	478	0.08
8	A	449	429	0.64
9	A	369	353	1.69
10	A	254	243	0.21
11	A	181	173	0.41
12	A	97	93	0.52
13	A	55	52	0.00
14	B	1837	1757	197.30
15	B	1334	1276	201.21
16	B	1206	1153	64.55
17	B	961	919	147.08
18	B	599	573	4.58
19	B	583	558	1.26
20	B	535	512	6.29
21	B	387	371	6.44
22	B	287	275	5.41
23	B	204	195	5.11
24	B	107	102	0.60

Unscaled Zero Point Vibrational Energy (zpe) 8525.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 8155.9 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 HSEh1PBE/6-31G

A	B	C
0.06336	0.03150	0.02360

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.175	1.553	-0.382
C2	0.120	0.710	0.607
C3	-0.120	-0.710	0.607
C4	0.175	-1.553	-0.382
F5	0.120	2.867	-0.374
F6	-0.787	1.170	-1.527
F7	0.694	1.227	1.751
F8	-0.694	-1.227	1.751
F9	0.787	-1.170	-1.527
F10	-0.120	-2.867	-0.374

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3323	2.4702	3.1254	1.3471	1.3530	2.3262	3.5425	3.1065	4.4205
C2	1.3323		1.4403	2.4702	2.3694	2.3633	1.3808	2.3928	2.9209	3.7170
C3	2.4702	1.4403		1.3323	3.7170	2.9209	2.3928	1.3808	2.3633	2.3694
C4	3.1254	2.4702	1.3323		4.4205	3.1065	3.5425	2.3262	1.3530	1.3471
F5	1.3471	2.3694	3.7170	4.4205		2.2432	2.7445	4.6841	4.2517	5.7396
F6	1.3530	2.3633	2.9209	3.1065	2.2432		3.5971	4.0620	2.8206	4.2517
F7	2.3262	1.3808	2.3928	3.5425	2.7445	3.5971		2.8198	4.0620	4.6841
F8	3.5425	2.3928	1.3808	2.3262	4.6841	4.0620	2.8198		3.5971	2.7445
F9	3.1065	2.9209	2.3633	1.3530	4.2517	2.8206	4.0620	3.5971		2.2432
F10	4.4205	3.7170	2.3694	1.3471	5.7396	4.2517	4.6841	2.7445	2.2432

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.937	C1	C2	F7	118.045
C2	C1	F5	124.335	C2	C1	F6	123.301
C2	C3	C4	125.937	C2	C3	F8	116.013
C3	C2	F7	116.013	C3	C4	F9	123.301
C3	C4	F10	124.335	C4	C3	F8	118.045
F5	C1	F6	112.353	F9	C4	F10	112.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.563
2	C	0.242
3	C	0.242
4	C	0.563
5	F	-0.255
6	F	-0.263
7	F	-0.286
8	F	-0.286
9	F	-0.263
10	F	-0.255

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	-0.701	0.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.583	-1.502	0.000
y	-1.502	-55.529	0.000
z	0.000	0.000	-56.564

Traceless
	x	y	z
x	5.464	-1.502	0.000
y	-1.502	-1.956	0.000
z	0.000	0.000	-3.508

Polar
3z²-r²	-7.016
x²-y²	4.946
xy	-1.502
xz	0.000
yz	0.000

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

	x	y	z
x	3.392	-0.033	0.000
y	-0.033	8.873	0.000
z	0.000	0.000	6.667

<r²> (average value of r²) Å²

<r²>	395.038
(<r²>)^1/2	19.876

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)