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 B3LYP/6-311G**

	hartrees
Energy at 0K	-751.587107
Energy at 298.15K
HF Energy	-751.587107
Nuclear repulsion energy	561.473214

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1827	1766	0.00
2	A_g	1414	1367	0.00
3	A_g	1311	1268	0.00
4	A_g	1180	1141	0.00
5	A_g	715	691	0.00
6	A_g	587	568	0.00
7	A_g	379	366	0.00
8	A_g	352	340	0.00
9	A_g	222	215	0.00
10	A_u	562	544	2.08
11	A_u	344	332	4.22
12	A_u	110	106	0.05
13	A_u	11i	10i	0.11
14	B_g	641	620	0.00
15	B_g	470	454	0.00
16	B_g	178	172	0.00
17	B_u	1773	1714	410.06
18	B_u	1331	1287	448.46
19	B_u	1201	1162	288.00
20	B_u	957	925	309.55
21	B_u	621	600	3.22
22	B_u	495	479	3.26
23	B_u	291	281	5.14
24	B_u	138	134	0.84

Unscaled Zero Point Vibrational Energy (zpe) 8543.4 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8259.8 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/6-311G**

A	B	C
0.08176	0.02783	0.02076

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.153	1.856
C2	0.464	0.557
C3	-0.464	-0.557
C4	-0.153	-1.856
F5	1.068	2.805
F6	-1.068	2.345
F7	1.773	0.232
F8	-1.773	-0.232
F9	1.068	-2.345
F10	-1.068	-2.805

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3360	2.4913	3.7254	1.3176	1.3157	2.2939	2.8411	4.3001	4.8185
C2	1.3360		1.4505	2.4913	2.3273	2.3550	1.3484	2.3723	2.9645	3.6946
C3	2.4913	1.4505		1.3360	3.6946	2.9645	2.3723	1.3484	2.3550	2.3273
C4	3.7254	2.4913	1.3360		4.8185	4.3001	2.8411	2.2939	1.3157	1.3176
F5	1.3176	2.3273	3.6946	4.8185		2.1850	2.6677	4.1584	5.1500	6.0025
F6	1.3157	2.3550	2.9645	4.3001	2.1850		3.5409	2.6718	5.1541	5.1500
F7	2.2939	1.3484	2.3723	2.8411	2.6677	3.5409		3.5761	2.6718	4.1584
F8	2.8411	2.3723	1.3484	2.2939	4.1584	2.6718	3.5761		3.5409	2.6677
F9	4.3001	2.9645	2.3550	1.3157	5.1500	5.1541	2.6718	3.5409		2.1850
F10	4.8185	3.6946	2.3273	1.3176	6.0025	5.1500	4.1584	2.6677	2.1850

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.728	C1	C2	F7	117.416
C2	C1	F5	122.576	C2	C1	F6	125.274
C2	C3	C4	126.728	C2	C3	F8	115.856
C3	C2	F7	115.856	C3	C4	F9	125.274
C3	C4	F10	122.576	C4	C3	F8	117.416
F5	C1	F6	112.150	F9	C4	F10	112.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.461
2	C	0.059
3	C	0.059
4	C	0.461
5	F	-0.160
6	F	-0.154
7	F	-0.206
8	F	-0.206
9	F	-0.154
10	F	-0.160

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	-55.615	-0.261	0.000
y	-0.261	-52.853	0.000
z	0.000	0.000	-49.263

Traceless
	x	y	z
x	-4.557	-0.261	0.000
y	-0.261	-0.414	0.000
z	0.000	0.000	4.971

Polar
3z²-r²	9.941
x²-y²	-2.762
xy	-0.261
xz	0.000
yz	0.000

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

	x	y	z
x	6.137	-0.077	0.000
y	-0.077	12.038	0.000
z	0.000	0.000	3.408

<r²> (average value of r²) Å²

<r²>	420.009
(<r²>)^1/2	20.494

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-751.588009
Energy at 298.15K	-751.589142
HF Energy	-751.588009
Nuclear repulsion energy	565.101030

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1826	1766	69.82
2	A	1380	1334	8.64
3	A	1324	1280	182.75
4	A	1135	1097	309.27
5	A	715	691	0.19
6	A	666	644	0.92
7	A	534	516	0.00
8	A	471	456	0.17
9	A	378	366	0.76
10	A	260	251	0.40
11	A	182	176	0.42
12	A	97	94	0.26
13	A	44	43	0.00
14	B	1799	1739	291.50
15	B	1323	1279	286.89
16	B	1186	1147	115.30
17	B	977	944	208.91
18	B	626	605	2.81
19	B	620	599	4.77
20	B	560	542	3.86
21	B	417	403	3.77
22	B	296	286	4.22
23	B	208	201	3.20
24	B	107	103	0.37

Unscaled Zero Point Vibrational Energy (zpe) 8563.8 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8279.5 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/6-311G**

A	B	C
0.06525	0.03122	0.02433

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.177	1.564	-0.373
C2	0.149	0.709	0.593
C3	-0.149	-0.709	0.593
C4	0.177	-1.564	-0.373
F5	0.149	2.837	-0.370
F6	-0.841	1.226	-1.460
F7	0.793	1.187	1.683
F8	-0.793	-1.187	1.683
F9	0.841	-1.226	-1.460
F10	-0.149	-2.837	-0.370

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3313	2.4700	3.1484	1.3134	1.3181	2.3044	3.4892	3.1626	4.4011
C2	1.3313		1.4483	2.4700	2.3360	2.3376	1.3528	2.3804	2.9048	3.6860
C3	2.4700	1.4483		1.3313	3.6860	2.9048	2.3804	1.3528	2.3376	2.3360
C4	3.1484	2.4700	1.3313		4.4011	3.1626	3.4892	2.3044	1.3181	1.3134
F5	1.3134	2.3360	3.6860	4.4011		2.1825	2.7114	4.6140	4.2629	5.6812
F6	1.3181	2.3376	2.9048	3.1626	2.1825		3.5426	3.9623	2.9735	4.2629
F7	2.3044	1.3528	2.3804	3.4892	2.7114	3.5426		2.8544	3.9623	4.6140
F8	3.4892	2.3804	1.3528	2.3044	4.6140	3.9623	2.8544		3.5426	2.7114
F9	3.1626	2.9048	2.3376	1.3181	4.2629	2.9735	3.9623	3.5426		2.1825
F10	4.4011	3.6860	2.3360	1.3134	5.6812	4.2629	4.6140	2.7114	2.1825

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.354	C1	C2	F7	118.297
C2	C1	F5	124.074	C2	C1	F6	123.846
C2	C3	C4	125.354	C2	C3	F8	116.340
C3	C2	F7	116.340	C3	C4	F9	123.846
C3	C4	F10	124.074	C4	C3	F8	118.297
F5	C1	F6	112.066	F9	C4	F10	112.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.422
2	C	0.096
3	C	0.096
4	C	0.422
5	F	-0.152
6	F	-0.160
7	F	-0.207
8	F	-0.207
9	F	-0.160
10	F	-0.152

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	-0.926	0.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.721	-1.442	0.000
y	-1.442	-52.982	0.000
z	0.000	0.000	-54.467

Traceless
	x	y	z
x	3.004	-1.442	0.000
y	-1.442	-0.388	0.000
z	0.000	0.000	-2.616

Polar
3z²-r²	-5.231
x²-y²	2.261
xy	-1.442
xz	0.000
yz	0.000

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

	x	y	z
x	4.246	-0.101	0.000
y	-0.101	9.099	0.000
z	0.000	0.000	6.777

<r²> (average value of r²) Å²

<r²>	388.363
(<r²>)^1/2	19.707

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)