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 B3LYP/STO-3G

	hartrees
Energy at 0K	-740.780093
Energy at 298.15K	-740.780064
HF Energy	-740.780093
Nuclear repulsion energy	544.884960

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1762	1573	0.00
2	A_g	1484	1324	0.00
3	A_g	1387	1238	0.00
4	A_g	1214	1083	0.00
5	A_g	710	633	0.00
6	A_g	547	488	0.00
7	A_g	362	323	0.00
8	A_g	316	282	0.00
9	A_g	167	149	0.00
10	A_u	457	408	1.02
11	A_u	310	277	0.28
12	A_u	101	90	0.02
13	A_u	31	28	0.03
14	B_g	532	475	0.00
15	B_g	424	378	0.00
16	B_g	162	144	0.00
17	B_u	1738	1551	190.15
18	B_u	1440	1285	91.14
19	B_u	1307	1166	117.80
20	B_u	964	860	81.37
21	B_u	590	526	3.88
22	B_u	445	397	1.11
23	B_u	250	223	1.28
24	B_u	96	86	0.18

Unscaled Zero Point Vibrational Energy (zpe) 8396.2 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 7492.8 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/STO-3G

A	B	C
0.07528	0.02679	0.01976

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.182	1.888
C2	0.517	0.545
C3	-0.517	-0.545
C4	-0.182	-1.888
F5	1.110	2.900
F6	-1.110	2.350
F7	1.844	0.160
F8	-1.844	-0.160
F9	1.110	-2.350
F10	-1.110	-2.900

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3837	2.5308	3.7927	1.3733	1.3721	2.3972	2.8810	4.3378	4.9590
C2	1.3837		1.5016	2.5308	2.4288	2.4296	1.3824	2.4639	2.9550	3.8097
C3	2.5308	1.5016		1.3837	3.8097	2.9550	2.4639	1.3824	2.4296	2.4288
C4	3.7927	2.5308	1.3837		4.9590	4.3378	2.8810	2.3972	1.3721	1.3733
F5	1.3733	2.4288	3.8097	4.9590		2.2868	2.8366	4.2536	5.2501	6.2105
F6	1.3721	2.4296	2.9550	4.3378	2.2868		3.6771	2.6155	5.1976	5.2501
F7	2.3972	1.3824	2.4639	2.8810	2.8366	3.6771		3.7026	2.6155	4.2536
F8	2.8810	2.4639	1.3824	2.3972	4.2536	2.6155	3.7026		3.6771	2.8366
F9	4.3378	2.9550	2.4296	1.3721	5.2501	5.1976	2.6155	3.6771		2.2868
F10	4.9590	3.8097	2.4288	1.3733	6.2105	5.2501	4.2536	2.8366	2.2868

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.548	C1	C2	F7	120.140
C2	C1	F5	123.519	C2	C1	F6	123.676
C2	C3	C4	122.548	C2	C3	F8	117.312
C3	C2	F7	117.312	C3	C4	F9	123.676
C3	C4	F10	123.519	C4	C3	F8	120.140
F5	C1	F6	112.805	F9	C4	F10	112.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	0.024
3	C	0.024
4	C	0.145
5	F	-0.055
6	F	-0.053
7	F	-0.062
8	F	-0.062
9	F	-0.053
10	F	-0.055

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	-46.418	-0.039	0.000
y	-0.039	-43.932	0.000
z	0.000	0.000	-43.540

Traceless
	x	y	z
x	-2.682	-0.039	0.000
y	-0.039	1.047	0.000
z	0.000	0.000	1.635

Polar
3z²-r²	3.271
x²-y²	-2.486
xy	-0.039
xz	0.000
yz	0.000

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

	x	y	z
x	4.784	-0.112	0.000
y	-0.112	10.402	0.000
z	0.000	0.000	0.836

<r²> (average value of r²) Å²

<r²>	434.618
(<r²>)^1/2	20.847

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-740.778176
Energy at 298.15K	-740.778276
HF Energy	-740.778176
Nuclear repulsion energy	551.207670

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1736	1549	24.51
2	A	1457	1300	1.70
3	A	1385	1236	107.44
4	A	1172	1045	52.95
5	A	699	624	0.06
6	A	554	494	0.64
7	A	460	410	0.48
8	A	419	374	0.01
9	A	355	317	0.90
10	A	231	206	0.14
11	A	186	166	0.09
12	A	115	103	0.02
13	A	49	44	0.00
14	B	1752	1564	124.16
15	B	1448	1292	70.42
16	B	1322	1180	16.60
17	B	991	885	53.00
18	B	591	528	4.03
19	B	544	486	0.05
20	B	476	424	2.45
21	B	353	315	0.52
22	B	282	252	0.34
23	B	179	160	1.25
24	B	104	92	0.19

Unscaled Zero Point Vibrational Energy (zpe) 8429.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 7522.8 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/STO-3G

A	B	C
0.06025	0.03213	0.02215

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.195	1.606	-0.386
C2	0.159	0.733	0.609
C3	-0.159	-0.733	0.609
C4	0.195	-1.606	-0.386
F5	0.066	2.931	-0.338
F6	-0.838	1.243	-1.517
F7	0.838	1.202	1.707
F8	-0.838	-1.202	1.707
F9	0.838	-1.243	-1.517
F10	-0.066	-2.931	-0.338

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3705	2.5422	3.2361	1.3513	1.3507	2.3689	3.5613	3.2345	4.5396
C2	1.3705		1.5000	2.5422	2.3951	2.4027	1.3738	2.4384	2.9803	3.7910
C3	2.5422	1.5000		1.3705	3.7910	2.9803	2.4384	1.3738	2.4027	2.3951
C4	3.2361	2.5422	1.3705		4.5396	3.2345	3.5613	2.3689	1.3507	1.3513
F5	1.3513	2.3951	3.7910	4.5396		2.2494	2.7864	4.6992	4.4055	5.8639
F6	1.3507	2.4027	2.9803	3.2345	2.2494		3.6338	4.0461	2.9977	4.4055
F7	2.3689	1.3738	2.4384	3.5613	2.7864	3.6338		2.9313	4.0461	4.6992
F8	3.5613	2.4384	1.3738	2.3689	4.6992	4.0461	2.9313		3.6338	2.7864
F9	3.2345	2.9803	2.4027	1.3507	4.4055	2.9977	4.0461	3.6338		2.2494
F10	4.5396	3.7910	2.3951	1.3513	5.8639	4.4055	4.6992	2.7864	2.2494

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.603	C1	C2	F7	119.361
C2	C1	F5	123.278	C2	C1	F6	124.005
C2	C3	C4	124.603	C2	C3	F8	116.030
C3	C2	F7	116.030	C3	C4	F9	124.005
C3	C4	F10	123.278	C4	C3	F8	119.361
F5	C1	F6	112.717	F9	C4	F10	112.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.146
2	C	0.023
3	C	0.023
4	C	0.146
5	F	-0.054
6	F	-0.054
7	F	-0.062
8	F	-0.062
9	F	-0.054
10	F	-0.054

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	-0.628	0.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.915	-0.623	0.000
y	-0.623	-44.783	0.000
z	0.000	0.000	-45.947

Traceless
	x	y	z
x	1.450	-0.623	0.000
y	-0.623	0.148	0.000
z	0.000	0.000	-1.598

Polar
3z²-r²	-3.196
x²-y²	0.868
xy	-0.623
xz	0.000
yz	0.000

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

	x	y	z
x	1.402	0.775	0.000
y	0.775	7.545	0.000
z	0.000	0.000	5.723

<r²> (average value of r²) Å²

<r²>	401.125
(<r²>)^1/2	20.028

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)