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 B97D3/6-31G*

	hartrees
Energy at 0K	-750.974521
Energy at 298.15K
HF Energy	-750.974521
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1770	1736	0.00
2	A_g	1399	1371	0.00
3	A_g	1300	1275	0.00
4	A_g	1164	1141	0.00
5	A_g	698	685	0.00
6	A_g	571	560	0.00
7	A_g	368	361	0.00
8	A_g	344	337	0.00
9	A_g	219	215	0.00
10	A_u	469	460	0.75
11	A_u	326	320	2.86
12	A_u	101	99	0.02
13	A_u	19i	18i	0.10
14	B_g	529	519	0.00
15	B_g	436	427	0.00
16	B_g	166	163	0.00
17	B_u	1726	1692	349.80
18	B_u	1321	1295	391.97
19	B_u	1193	1169	240.80
20	B_u	935	917	267.21
21	B_u	600	588	2.40
22	B_u	478	469	2.54
23	B_u	284	278	4.02
24	B_u	137	135	0.64

Unscaled Zero Point Vibrational Energy (zpe) 8257.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 8095.9 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 B97D3/6-31G*

A	B	C
0.08054	0.02747	0.02048

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.153	1.871
C2	0.466	0.557
C3	-0.466	-0.557
C4	-0.153	-1.871
F5	1.080	2.823
F6	-1.080	2.360
F7	1.782	0.234
F8	-1.782	-0.234
F9	1.080	-2.360
F10	-1.080	-2.823

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3513	2.5059	3.7554	1.3285	1.3263	2.3100	2.8591	4.3316	4.8535
C2	1.3513		1.4519	2.5059	2.3477	2.3749	1.3552	2.3825	2.9806	3.7164
C3	2.5059	1.4519		1.3513	3.7164	2.9806	2.3825	1.3552	2.3749	2.3477
C4	3.7554	2.5059	1.3513		4.8535	4.3316	2.8591	2.3100	1.3263	1.3285
F5	1.3285	2.3477	3.7164	4.8535		2.2095	2.6826	4.1872	5.1825	6.0448
F6	1.3263	2.3749	2.9806	4.3316	2.2095		3.5653	2.6865	5.1904	5.1825
F7	2.3100	1.3552	2.3825	2.8591	2.6826	3.5653		3.5941	2.6865	4.1872
F8	2.8591	2.3825	1.3552	2.3100	4.1872	2.6865	3.5941		3.5653	2.6826
F9	4.3316	2.9806	2.3749	1.3263	5.1825	5.1904	2.6865	3.5653		2.2095
F10	4.8535	3.7164	2.3477	1.3285	6.0448	5.1825	4.1872	2.6826	2.2095

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.464	C1	C2	F7	117.748
C2	C1	F5	122.286	C2	C1	F6	125.007
C2	C3	C4	126.464	C2	C3	F8	115.788
C3	C2	F7	115.788	C3	C4	F9	125.007
C3	C4	F10	122.286	C4	C3	F8	117.748
F5	C1	F6	112.706	F9	C4	F10	112.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.489
2	C	0.198
3	C	0.198
4	C	0.489
5	F	-0.215
6	F	-0.210
7	F	-0.263
8	F	-0.263
9	F	-0.210
10	F	-0.215

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	-52.937	-0.252	0.000
y	-0.252	-50.566	0.000
z	0.000	0.000	-48.211

Traceless
	x	y	z
x	-3.549	-0.252	0.000
y	-0.252	0.008	0.000
z	0.000	0.000	3.541

Polar
3z²-r²	7.081
x²-y²	-2.371
xy	-0.252
xz	0.000
yz	0.000

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

	x	y	z
x	6.403	0.030	0.000
y	0.030	12.724	0.000
z	0.000	0.000	3.358

<r²> (average value of r²) Å²

<r²>	424.008
(<r²>)^1/2	20.591

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-750.975425
Energy at 298.15K	-750.976303
HF Energy	-750.975425
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1774	1739	56.89
2	A	1362	1336	8.42
3	A	1313	1287	173.23
4	A	1118	1096	261.41
5	A	696	683	0.18
6	A	587	575	0.91
7	A	502	492	0.00
8	A	455	446	0.04
9	A	368	361	0.55
10	A	249	244	0.49
11	A	188	184	0.44
12	A	109	107	0.07
13	A	61	60	0.01
14	B	1749	1715	272.20
15	B	1312	1286	251.59
16	B	1175	1152	88.37
17	B	955	937	187.60
18	B	602	591	3.55
19	B	562	551	0.06
20	B	515	504	5.32
21	B	397	389	2.72
22	B	286	281	3.87
23	B	202	198	2.20
24	B	101	99	0.25

Unscaled Zero Point Vibrational Energy (zpe) 8318.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 8155.1 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 B97D3/6-31G*

A	B	C
0.06407	0.03129	0.02401

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	1.571	-0.381
C2	0.255	0.678	0.611
C3	-0.255	-0.678	0.611
C4	-0.081	-1.571	-0.381
F5	0.621	2.780	-0.388
F6	-0.621	1.320	-1.481
F7	0.946	1.071	1.715
F8	-0.946	-1.071	1.715
F9	0.621	-1.320	-1.481
F10	-0.621	-2.780	-0.388

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3461	2.4808	3.1454	1.3247	1.3284	2.3219	3.5254	3.1396	4.4073
C2	1.3461		1.4491	2.4808	2.3563	2.3573	1.3601	2.3920	2.9161	3.7050
C3	2.4808	1.4491		1.3461	3.7050	2.9161	2.3920	1.3601	2.3573	2.3563
C4	3.1454	2.4808	1.3461		4.4073	3.1396	3.5254	2.3219	1.3284	1.3247
F5	1.3247	2.3563	3.7050	4.4073		2.2062	2.7294	4.6598	4.2436	5.6977
F6	1.3284	2.3573	2.9161	3.1396	2.2062		3.5679	4.0049	2.9173	4.2436
F7	2.3219	1.3601	2.3920	3.5254	2.7294	3.5679		2.8585	4.0049	4.6598
F8	3.5254	2.3920	1.3601	2.3219	4.6598	4.0049	2.8585		3.5679	2.7294
F9	3.1396	2.9161	2.3573	1.3284	4.2436	2.9173	4.0049	3.5679		2.2062
F10	4.4073	3.7050	2.3563	1.3247	5.6977	4.2436	4.6598	2.7294	2.2062

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.182	C1	C2	F7	118.969
C2	C1	F5	123.564	C2	C1	F6	123.745
C2	C3	C4	125.182	C2	C3	F8	115.828
C3	C2	F7	115.828	C3	C4	F9	123.745
C3	C4	F10	123.564	C4	C3	F8	118.969
F5	C1	F6	112.672	F9	C4	F10	112.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.485
2	C	0.196
3	C	0.196
4	C	0.485
5	F	-0.208
6	F	-0.213
7	F	-0.260
8	F	-0.260
9	F	-0.213
10	F	-0.208

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	-0.906	0.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.597	-1.324	0.000
y	-1.324	-50.338	0.000
z	0.000	0.000	-52.280

Traceless
	x	y	z
x	1.712	-1.324	0.000
y	-1.324	0.601	0.000
z	0.000	0.000	-2.312

Polar
3z²-r²	-4.625
x²-y²	0.740
xy	-1.324
xz	0.000
yz	0.000

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

	x	y	z
x	4.346	0.821	0.000
y	0.821	9.571	0.000
z	0.000	0.000	7.065

<r²> (average value of r²) Å²

<r²>	390.183
(<r²>)^1/2	19.753

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)