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 HF/6-311G**

	hartrees
Energy at 0K	-748.191791
Energy at 298.15K
HF Energy	-748.191791
Nuclear repulsion energy	569.827785

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2056	1868	0.00
2	A_g	1559	1417	0.00
3	A_g	1461	1327	0.00
4	A_g	1292	1174	0.00
5	A_g	782	710	0.00
6	A_g	642	583	0.00
7	A_g	408	371	0.00
8	A_g	384	349	0.00
9	A_g	240	218	0.00
10	A_u	687	624	10.51
11	A_u	389	353	8.73
12	A_u	126	114	0.16
13	A_u	21i	19i	0.17
14	B_g	759	690	0.00
15	B_g	543	493	0.00
16	B_g	204	186	0.00
17	B_u	1974	1794	552.86
18	B_u	1492	1355	503.65
19	B_u	1323	1202	466.83
20	B_u	1052	956	374.14
21	B_u	686	623	6.81
22	B_u	546	496	4.51
23	B_u	316	287	8.33
24	B_u	148	134	1.10

Unscaled Zero Point Vibrational Energy (zpe) 9523.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8652.1 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 HF/6-311G**

A	B	C
0.08482	0.02845	0.02130

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.837
C2	0.465	0.563
C3	-0.465	-0.563
C4	-0.155	-1.837
F5	1.043	2.774
F6	-1.043	2.315
F7	1.748	0.238
F8	-1.748	-0.238
F9	1.043	-2.315
F10	-1.043	-2.774

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3110	2.4785	3.6865	1.2914	1.2896	2.2571	2.8149	4.2461	4.7641
C2	1.3110		1.4606	2.4785	2.2856	2.3119	1.3232	2.3534	2.9358	3.6622
C3	2.4785	1.4606		1.3110	3.6622	2.9358	2.3534	1.3232	2.3119	2.2856
C4	3.6865	2.4785	1.3110		4.7641	4.2461	2.8149	2.2571	1.2896	1.2914
F5	1.2914	2.2856	3.6622	4.7641		2.1353	2.6327	4.1061	5.0898	5.9277
F6	1.2896	2.3119	2.9358	4.2461	2.1353		3.4790	2.6488	5.0788	5.0898
F7	2.2571	1.3232	2.3534	2.8149	2.6327	3.4790		3.5278	2.6488	4.1061
F8	2.8149	2.3534	1.3232	2.2571	4.1061	2.6488	3.5278		3.4790	2.6327
F9	4.2461	2.9358	2.3119	1.2896	5.0898	5.0788	2.6488	3.4790		2.1353
F10	4.7641	3.6622	2.2856	1.2914	5.9277	5.0898	4.1061	2.6327	2.1353

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.741	C1	C2	F7	117.923
C2	C1	F5	122.860	C2	C1	F6	125.486
C2	C3	C4	126.741	C2	C3	F8	115.337
C3	C2	F7	115.337	C3	C4	F9	125.486
C3	C4	F10	122.860	C4	C3	F8	117.923
F5	C1	F6	111.654	F9	C4	F10	111.654

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.646
2	C	0.086
3	C	0.086
4	C	0.646
5	F	-0.228
6	F	-0.224
7	F	-0.280
8	F	-0.280
9	F	-0.224
10	F	-0.228

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	-57.121	-0.357	0.000
y	-0.357	-53.660	0.000
z	0.000	0.000	-48.949

Traceless
	x	y	z
x	-5.816	-0.357	0.000
y	-0.357	-0.625	0.000
z	0.000	0.000	6.441

Polar
3z²-r²	12.882
x²-y²	-3.461
xy	-0.357
xz	0.000
yz	0.000

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

	x	y	z
x	5.276	-0.387	0.000
y	-0.387	10.616	0.000
z	0.000	0.000	3.275

<r²> (average value of r²) Å²

<r²>	410.624
(<r²>)^1/2	20.264

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-748.193692
Energy at 298.15K	-748.195431
HF Energy	-748.193692
Nuclear repulsion energy	572.866225

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2039	1852	97.05
2	A	1529	1390	0.67
3	A	1477	1342	249.98
4	A	1254	1139	377.23
5	A	790	718	0.00
6	A	767	697	2.09
7	A	602	547	0.31
8	A	525	477	0.83
9	A	410	373	1.12
10	A	284	258	0.22
11	A	207	188	0.52
12	A	107	97	0.48
13	A	48	44	0.00
14	B	2012	1828	331.56
15	B	1488	1352	334.63
16	B	1318	1197	179.58
17	B	1074	976	246.58
18	B	734	667	8.41
19	B	690	626	8.66
20	B	624	567	4.58
21	B	468	425	6.11
22	B	324	295	5.75
23	B	230	209	5.20
24	B	121	110	0.43

Unscaled Zero Point Vibrational Energy (zpe) 9560.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8685.8 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 HF/6-311G**

A	B	C
0.06788	0.03143	0.02500

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.164	1.565	-0.363
C2	0.164	0.710	0.571
C3	-0.164	-0.710	0.571
C4	0.164	-1.565	-0.363
F5	0.158	2.811	-0.350
F6	-0.839	1.256	-1.419
F7	0.832	1.145	1.631
F8	-0.832	-1.145	1.631
F9	0.839	-1.256	-1.419
F10	-0.158	-2.811	-0.350

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3077	2.4592	3.1472	1.2875	1.2916	2.2675	3.4296	3.1754	4.3764
C2	1.3077		1.4577	2.4592	2.2944	2.2950	1.3259	2.3573	2.8781	3.6543
C3	2.4592	1.4577		1.3077	3.6543	2.8781	2.3573	1.3259	2.2950	2.2944
C4	3.1472	2.4592	1.3077		4.3764	3.1754	3.4296	2.2675	1.2916	1.2875
F5	1.2875	2.2944	3.6543	4.3764		2.1347	2.6750	4.5339	4.2606	5.6317
F6	1.2916	2.2950	2.8781	3.1754	2.1347		3.4798	3.8816	3.0216	4.2606
F7	2.2675	1.3259	2.3573	3.4296	2.6750	3.4798		2.8308	3.8816	4.5339
F8	3.4296	2.3573	1.3259	2.2675	4.5339	3.8816	2.8308		3.4798	2.6750
F9	3.1754	2.8781	2.2950	1.2916	4.2606	3.0216	3.8816	3.4798		2.1347
F10	4.3764	3.6543	2.2944	1.2875	5.6317	4.2606	4.5339	2.6750	2.1347

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.472	C1	C2	F7	118.858
C2	C1	F5	124.278	C2	C1	F6	123.990
C2	C3	C4	125.472	C2	C3	F8	115.658
C3	C2	F7	115.658	C3	C4	F9	123.990
C3	C4	F10	124.278	C4	C3	F8	118.858
F5	C1	F6	111.727	F9	C4	F10	111.727

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.571
2	C	0.157
3	C	0.157
4	C	0.571
5	F	-0.219
6	F	-0.229
7	F	-0.279
8	F	-0.279
9	F	-0.229
10	F	-0.219

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	-1.020	1.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.033	-1.893	0.000
y	-1.893	-53.913	0.000
z	0.000	0.000	-55.236

Traceless
	x	y	z
x	3.542	-1.893	0.000
y	-1.893	-0.779	0.000
z	0.000	0.000	-2.763

Polar
3z²-r²	-5.526
x²-y²	2.880
xy	-1.893
xz	0.000
yz	0.000

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

	x	y	z
x	3.985	-0.256	0.000
y	-0.256	7.798	0.000
z	0.000	0.000	6.070

<r²> (average value of r²) Å²

<r²>	381.124
(<r²>)^1/2	19.522

All results from a given calculation for C₄F₆ (perfluorobutadiene)

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)