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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-751.596024
Energy at 298.15K
HF Energy	-751.596024
Nuclear repulsion energy	556.035750

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1725	1720	0.00
2	A_g	1343	1339	0.00
3	A_g	1235	1231	0.00
4	A_g	1125	1122	0.00
5	A_g	685	682	0.00
6	A_g	565	564	0.00
7	A_g	365	364	0.00
8	A_g	341	340	0.00
9	A_g	217	216	0.00
10	A_u	509	508	0.57
11	A_u	324	323	2.39
12	A_u	103	103	0.02
13	A_u	17i	17i	0.10
14	B_g	593	591	0.00
15	B_g	436	435	0.00
16	B_g	166	166	0.00
17	B_u	1680	1675	357.22
18	B_u	1252	1248	410.29
19	B_u	1140	1137	226.10
20	B_u	914	911	286.65
21	B_u	594	592	2.53
22	B_u	476	474	2.66
23	B_u	284	284	3.77
24	B_u	135	134	0.57

Unscaled Zero Point Vibrational Energy (zpe) 8094.6 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8070.3 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 BLYP/cc-pVTZ

A	B	C
0.08029	0.02728	0.02036

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.152	1.873
C2	0.461	0.561
C3	-0.461	-0.561
C4	-0.152	-1.873
F5	1.081	2.830
F6	-1.081	2.374
F7	1.786	0.238
F8	-1.786	-0.238
F9	1.081	-2.374
F10	-1.081	-2.830

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3487	2.5103	3.7593	1.3332	1.3308	2.3116	2.8661	4.3478	4.8621
C2	1.3487		1.4524	2.5103	2.3520	2.3805	1.3632	2.3851	2.9994	3.7248
C3	2.5103	1.4524		1.3487	3.7248	2.9994	2.3851	1.3632	2.3805	2.3520
C4	3.7593	2.5103	1.3487		4.8621	4.3478	2.8661	2.3116	1.3308	1.3332
F5	1.3332	2.3520	3.7248	4.8621		2.2097	2.6856	4.1989	5.2036	6.0583
F6	1.3308	2.3805	2.9994	4.3478	2.2097		3.5751	2.7055	5.2170	5.2036
F7	2.3116	1.3632	2.3851	2.8661	2.6856	3.5751		3.6034	2.7055	4.1989
F8	2.8661	2.3851	1.3632	2.3116	4.1989	2.7055	3.6034		3.5751	2.6856
F9	4.3478	2.9994	2.3805	1.3308	5.2036	5.2170	2.7055	3.5751		2.2097
F10	4.8621	3.7248	2.3520	1.3332	6.0583	5.2036	4.1989	2.6856	2.2097

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.292	C1	C2	F7	116.948
C2	C1	F5	122.565	C2	C1	F6	125.349
C2	C3	C4	127.292	C2	C3	F8	115.760
C3	C2	F7	115.760	C3	C4	F9	125.349
C3	C4	F10	122.565	C4	C3	F8	116.948
F5	C1	F6	112.086	F9	C4	F10	112.086

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.305
2	C	0.052
3	C	0.052
4	C	0.305
5	F	-0.111
6	F	-0.102
7	F	-0.144
8	F	-0.144
9	F	-0.102
10	F	-0.111

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	-55.291	-0.239	0.000
y	-0.239	-52.877	0.000
z	0.000	0.000	-49.788

Traceless
	x	y	z
x	-3.958	-0.239	0.000
y	-0.239	-0.338	0.000
z	0.000	0.000	4.296

Polar
3z²-r²	8.592
x²-y²	-2.414
xy	-0.239
xz	0.000
yz	0.000

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

	x	y	z
x	7.300	0.102	0.000
y	0.102	13.609	0.000
z	0.000	0.000	4.223

<r²> (average value of r²) Å²

<r²>	427.681
(<r²>)^1/2	20.680

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-751.597908
Energy at 298.15K	-751.598788
HF Energy	-751.597908
Nuclear repulsion energy	558.659755

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1736	1731	60.61
2	A	1302	1298	4.44
3	A	1244	1240	154.96
4	A	1073	1070	281.37
5	A	683	681	0.18
6	A	622	620	0.47
7	A	509	507	0.01
8	A	451	450	0.04
9	A	365	364	0.63
10	A	253	252	0.44
11	A	172	171	0.39
12	A	93	93	0.13
13	A	43	43	0.00
14	B	1702	1697	289.59
15	B	1244	1240	256.69
16	B	1113	1110	104.66
17	B	931	929	203.71
18	B	598	597	3.20
19	B	586	585	2.42
20	B	532	531	4.23
21	B	404	403	2.79
22	B	285	285	4.03
23	B	199	199	1.92
24	B	101	101	0.27

Unscaled Zero Point Vibrational Energy (zpe) 8120.4 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8096.0 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 BLYP/cc-pVTZ

A	B	C
0.06418	0.03008	0.02391

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.195	1.589	-0.371
C2	0.148	0.709	0.584
C3	-0.148	-0.709	0.584
C4	0.195	-1.589	-0.371
F5	0.148	2.873	-0.358
F6	-0.898	1.274	-1.458
F7	0.830	1.186	1.674
F8	-0.830	-1.186	1.674
F9	0.898	-1.274	-1.458
F10	-0.148	-2.873	-0.358

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3425	2.4892	3.2017	1.3287	1.3329	2.3227	3.5048	3.2513	4.4618
C2	1.3425		1.4495	2.4892	2.3591	2.3627	1.3714	2.3953	2.9435	3.7155
C3	2.4892	1.4495		1.3425	3.7155	2.9435	2.3953	1.3714	2.3627	2.3591
C4	3.2017	2.4892	1.3425		4.4618	3.2513	3.5048	2.3227	1.3329	1.3287
F5	1.3287	2.3591	3.7155	4.4618		2.2052	2.7273	4.6427	4.3548	5.7528
F6	1.3329	2.3627	2.9435	3.2513	2.2052		3.5785	3.9828	3.1167	4.3548
F7	2.3227	1.3714	2.3953	3.5048	2.7273	3.5785		2.8952	3.9828	4.6427
F8	3.5048	2.3953	1.3714	2.3227	4.6427	3.9828	2.8952		3.5785	2.7273
F9	3.2513	2.9435	2.3627	1.3329	4.3548	3.1167	3.9828	3.5785		2.2052
F10	4.4618	3.7155	2.3591	1.3287	5.7528	4.3548	4.6427	2.7273	2.2052

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.090	C1	C2	F7	117.696
C2	C1	F5	124.045	C2	C1	F6	124.044
C2	C3	C4	126.090	C2	C3	F8	116.210
C3	C2	F7	116.210	C3	C4	F9	124.044
C3	C4	F10	124.045	C4	C3	F8	117.696
F5	C1	F6	111.899	F9	C4	F10	111.899

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.316
2	C	0.053
3	C	0.053
4	C	0.316
5	F	-0.106
6	F	-0.110
7	F	-0.154
8	F	-0.154
9	F	-0.110
10	F	-0.106

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	-0.943	0.943
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.201	-1.326	0.000
y	-1.326	-52.805	0.000
z	0.000	0.000	-54.363

Traceless
	x	y	z
x	2.383	-1.326	0.000
y	-1.326	-0.024	0.000
z	0.000	0.000	-2.360

Polar
3z²-r²	-4.720
x²-y²	1.605
xy	-1.326
xz	0.000
yz	0.000

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

	x	y	z
x	5.227	-0.057	0.000
y	-0.057	10.621	0.000
z	0.000	0.000	7.751

<r²> (average value of r²) Å²

<r²>	397.137
(<r²>)^1/2	19.928

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)