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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-750.863131
Energy at 298.15K
HF Energy	-750.863131
Nuclear repulsion energy	558.151408

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1759	1740	0.00
2	A_g	1382	1368	0.00
3	A_g	1275	1262	0.00
4	A_g	1147	1135	0.00
5	A_g	696	689	0.00
6	A_g	571	565	0.00
7	A_g	369	365	0.00
8	A_g	341	338	0.00
9	A_g	214	211	0.00
10	A_u	514	509	0.63
11	A_u	330	326	2.13
12	A_u	104	103	0.01
13	A_u	16i	16i	0.09
14	B_g	595	589	0.00
15	B_g	447	442	0.00
16	B_g	168	167	0.00
17	B_u	1710	1692	372.51
18	B_u	1291	1278	440.88
19	B_u	1172	1159	240.59
20	B_u	929	919	285.02
21	B_u	600	594	2.52
22	B_u	479	474	2.91
23	B_u	279	276	3.97
24	B_u	133	132	0.63

Unscaled Zero Point Vibrational Energy (zpe) 8243.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8157.6 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 PBEPBE/6-311G*

A	B	C
0.08070	0.02753	0.02053

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.152	1.868
C2	0.466	0.555
C3	-0.466	-0.555
C4	-0.152	-1.868
F5	1.077	2.819
F6	-1.077	2.359
F7	1.782	0.231
F8	-1.782	-0.231
F9	1.077	-2.359
F10	-1.077	-2.819

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3496	2.5003	3.7480	1.3264	1.3243	2.3096	2.8540	4.3272	4.8451
C2	1.3496		1.4487	2.5003	2.3449	2.3740	1.3556	2.3807	2.9780	3.7097
C3	2.5003	1.4487		1.3496	3.7097	2.9780	2.3807	1.3556	2.3740	2.3449
C4	3.7480	2.5003	1.3496		4.8451	4.3272	2.8540	2.3096	1.3243	1.3264
F5	1.3264	2.3449	3.7097	4.8451		2.2027	2.6822	4.1801	5.1782	6.0350
F6	1.3243	2.3740	2.9780	4.3272	2.2027		3.5644	2.6844	5.1875	5.1782
F7	2.3096	1.3556	2.3807	2.8540	2.6822	3.5644		3.5934	2.6844	4.1801
F8	2.8540	2.3807	1.3556	2.3096	4.1801	2.6844	3.5934		3.5644	2.6822
F9	4.3272	2.9780	2.3740	1.3243	5.1782	5.1875	2.6844	3.5644		2.2027
F10	4.8451	3.7097	2.3449	1.3264	6.0350	5.1782	4.1801	2.6822	2.2027

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.598	C1	C2	F7	117.248
C2	C1	F5	122.392	C2	C1	F6	125.208
C2	C3	C4	126.598	C2	C3	F8	116.153
C3	C2	F7	116.153	C3	C4	F9	125.208
C3	C4	F10	122.392	C4	C3	F8	117.248
F5	C1	F6	112.400	F9	C4	F10	112.400

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.402
2	C	0.034
3	C	0.034
4	C	0.402
5	F	-0.133
6	F	-0.127
7	F	-0.176
8	F	-0.176
9	F	-0.127
10	F	-0.133

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	-54.649	-0.241	0.000
y	-0.241	-51.952	0.000
z	0.000	0.000	-49.543

Traceless
	x	y	z
x	-3.901	-0.241	0.000
y	-0.241	0.144	0.000
z	0.000	0.000	3.758

Polar
3z²-r²	7.516
x²-y²	-2.697
xy	-0.241
xz	0.000
yz	0.000

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

	x	y	z
x	6.524	0.067	0.000
y	0.067	12.732	0.000
z	0.000	0.000	3.503

<r²> (average value of r²) Å²

<r²>	424.042
(<r²>)^1/2	20.592

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-750.864231
Energy at 298.15K	-750.865129
HF Energy	-750.864231
Nuclear repulsion energy	562.135792

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1761	1743	65.26
2	A	1345	1331	14.69
3	A	1285	1272	165.17
4	A	1100	1089	289.86
5	A	695	688	0.23
6	A	626	619	0.92
7	A	513	508	0.03
8	A	456	451	0.02
9	A	369	365	0.55
10	A	248	245	0.52
11	A	174	172	0.40
12	A	96	95	0.14
13	A	47	47	0.00
14	B	1730	1712	294.19
15	B	1280	1267	281.20
16	B	1148	1136	99.97
17	B	947	937	200.18
18	B	604	598	3.20
19	B	582	576	2.19
20	B	538	532	4.27
21	B	402	398	2.80
22	B	285	282	3.59
23	B	200	197	2.22
24	B	102	101	0.32

Unscaled Zero Point Vibrational Energy (zpe) 8266.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8180.3 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 PBEPBE/6-311G*

A	B	C
0.06414	0.03111	0.02414

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	1.572	-0.377
C2	0.265	0.673	0.607
C3	-0.265	-0.673	0.607
C4	-0.085	-1.572	-0.377
F5	0.634	2.775	-0.386
F6	-0.634	1.340	-1.468
F7	0.981	1.052	1.700
F8	-0.981	-1.052	1.700
F9	0.634	-1.340	-1.468
F10	-0.634	-2.775	-0.386

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3445	2.4752	3.1477	1.3223	1.3266	2.3213	3.5122	3.1569	4.4055
C2	1.3445		1.4457	2.4752	2.3540	2.3568	1.3614	2.3920	2.9137	3.6984
C3	2.4752	1.4457		1.3445	3.6984	2.9137	2.3920	1.3614	2.3568	2.3540
C4	3.1477	2.4752	1.3445		4.4055	3.1569	3.5122	2.3213	1.3266	1.3223
F5	1.3223	2.3540	3.6984	4.4055		2.1986	2.7284	4.6481	4.2545	5.6925
F6	1.3266	2.3568	2.9137	3.1569	2.1986		3.5675	3.9846	2.9643	4.2545
F7	2.3213	1.3614	2.3920	3.5122	2.7284	3.5675		2.8769	3.9846	4.6481
F8	3.5122	2.3920	1.3614	2.3213	4.6481	3.9846	2.8769		3.5675	2.7284
F9	3.1569	2.9137	2.3568	1.3266	4.2545	2.9643	3.9846	3.5675		2.1986
F10	4.4055	3.6984	2.3540	1.3223	5.6925	4.2545	4.6481	2.7284	2.1986

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.987	C1	C2	F7	118.149
C2	C1	F5	123.932	C2	C1	F6	123.845
C2	C3	C4	124.987	C2	C3	F8	116.858
C3	C2	F7	116.858	C3	C4	F9	123.845
C3	C4	F10	123.932	C4	C3	F8	118.149
F5	C1	F6	112.200	F9	C4	F10	112.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.369
2	C	0.065
3	C	0.065
4	C	0.369
5	F	-0.125
6	F	-0.131
7	F	-0.178
8	F	-0.178
9	F	-0.131
10	F	-0.125

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	-0.947	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.139	-1.423	0.000
y	-1.423	-51.682	0.000
z	0.000	0.000	-53.821

Traceless
	x	y	z
x	1.613	-1.423	0.000
y	-1.423	0.798	0.000
z	0.000	0.000	-2.411

Polar
3z²-r²	-4.822
x²-y²	0.544
xy	-1.423
xz	0.000
yz	0.000

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

	x	y	z
x	4.553	0.866	0.000
y	0.866	9.631	0.000
z	0.000	0.000	7.105

<r²> (average value of r²) Å²

<r²>	390.833
(<r²>)^1/2	19.769

All results from a given calculation for C₄F₆ (perfluorobutadiene)

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)