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 wB97X-D/3-21G*

	hartrees
Energy at 0K	-747.111831
Energy at 298.15K	-747.113186
HF Energy	-747.111831
Nuclear repulsion energy	559.738283

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1891	1792	0.00
2	A_g	1470	1394	0.00
3	A_g	1373	1302	0.00
4	A_g	1227	1163	0.00
5	A_g	716	679	0.00
6	A_g	595	564	0.00
7	A_g	373	353	0.00
8	A_g	343	325	0.00
9	A_g	236	223	0.00
10	A_u	631	598	6.16
11	A_u	361	343	5.96
12	A_u	120	114	0.04
13	A_u	37	35	0.05
14	B_g	787	746	0.00
15	B_g	505	479	0.00
16	B_g	185	175	0.00
17	B_u	1841	1745	266.74
18	B_u	1392	1319	281.41
19	B_u	1261	1195	188.68
20	B_u	971	920	202.15
21	B_u	618	586	3.37
22	B_u	486	461	3.96
23	B_u	277	263	7.14
24	B_u	155	147	1.57

Unscaled Zero Point Vibrational Energy (zpe) 8924.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 8459.0 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 wB97X-D/3-21G*

A	B	C
0.07943	0.02826	0.02085

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.162	1.827
C2	0.481	0.538
C3	-0.481	-0.538
C4	-0.162	-1.827
F5	1.084	2.793
F6	-1.084	2.300
F7	1.794	0.172
F8	-1.794	-0.172
F9	1.084	-2.300
F10	-1.084	-2.793

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3275	2.4502	3.6674	1.3361	1.3330	2.3245	2.7959	4.2288	4.7846
C2	1.3275		1.4431	2.4502	2.3344	2.3571	1.3633	2.3830	2.9017	3.6804
C3	2.4502	1.4431		1.3275	3.6804	2.9017	2.3830	1.3633	2.3571	2.3344
C4	3.6674	2.4502	1.3275		4.7846	4.2288	2.7959	2.3245	1.3330	1.3361
F5	1.3361	2.3344	3.6804	4.7846		2.2237	2.7159	4.1320	5.0934	5.9922
F6	1.3330	2.3571	2.9017	4.2288	2.2237		3.5800	2.5718	5.0862	5.0934
F7	2.3245	1.3633	2.3830	2.7959	2.7159	3.5800		3.6044	2.5718	4.1320
F8	2.7959	2.3830	1.3633	2.3245	4.1320	2.5718	3.6044		3.5800	2.7159
F9	4.2288	2.9017	2.3571	1.3330	5.0934	5.0862	2.5718	3.5800		2.2237
F10	4.7846	3.6804	2.3344	1.3361	5.9922	5.0934	4.1320	2.7159	2.2237

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.289	C1	C2	F7	119.504
C2	C1	F5	122.419	C2	C1	F6	124.737
C2	C3	C4	124.289	C2	C3	F8	116.207
C3	C2	F7	116.207	C3	C4	F9	124.737
C3	C4	F10	122.419	C4	C3	F8	119.504
F5	C1	F6	112.844	F9	C4	F10	112.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.640
2	C	0.145
3	C	0.145
4	C	0.640
5	F	-0.262
6	F	-0.257
7	F	-0.266
8	F	-0.266
9	F	-0.257
10	F	-0.262

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	-55.634	-0.129	0.000
y	-0.129	-53.580	0.000
z	0.000	0.000	-48.656

Traceless
	x	y	z
x	-4.516	-0.129	0.000
y	-0.129	-1.435	0.000
z	0.000	0.000	5.951

Polar
3z²-r²	11.903
x²-y²	-2.054
xy	-0.129
xz	0.000
yz	0.000

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

	x	y	z
x	5.328	-0.292	0.000
y	-0.292	10.776	0.000
z	0.000	0.000	1.969

<r²> (average value of r²) Å²

<r²>	418.394
(<r²>)^1/2	20.455

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-747.107404
Energy at 298.15K	-747.108577
HF Energy	-747.107404
Nuclear repulsion energy	564.495996

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1873	1775	60.62
2	A	1420	1346	13.94
3	A	1395	1323	124.26
4	A	1168	1107	179.60
5	A	730	692	0.15
6	A	703	666	1.27
7	A	547	518	0.01
8	A	472	447	0.37
9	A	379	359	1.24
10	A	259	245	0.36
11	A	188	178	0.38
12	A	104	99	0.40
13	A	36	34	0.00
14	B	1854	1757	178.48
15	B	1383	1310	196.72
16	B	1252	1186	73.73
17	B	987	936	121.97
18	B	637	603	6.38
19	B	616	583	3.57
20	B	564	534	2.96
21	B	407	386	4.04
22	B	298	283	3.74
23	B	211	200	4.81
24	B	114	108	0.43

Unscaled Zero Point Vibrational Energy (zpe) 8795.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 8336.6 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 wB97X-D/3-21G*

A	B	C
0.06349	0.03231	0.02455

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	1.539	-0.374
C2	0.288	0.665	0.604
C3	-0.288	-0.665	0.604
C4	-0.098	-1.539	-0.374
F5	0.618	2.767	-0.378
F6	-0.618	1.275	-1.468
F7	1.034	1.016	1.694
F8	-1.034	-1.016	1.694
F9	0.618	-1.275	-1.468
F10	-0.618	-2.767	-0.378

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3254	2.4423	3.0849	1.3337	1.3337	2.3296	3.4762	3.0641	4.3659
C2	1.3254		1.4501	2.4423	2.3436	2.3421	1.3663	2.4003	2.8575	3.6836
C3	2.4423	1.4501		1.3254	3.6836	2.8575	2.4003	1.3663	2.3421	2.3436
C4	3.0849	2.4423	1.3254		4.3659	3.0641	3.4762	2.3296	1.3337	1.3337
F5	1.3337	2.3436	3.6836	4.3659		2.2230	2.7452	4.6188	4.1868	5.6712
F6	1.3337	2.3421	2.8575	3.0641	2.2230		3.5767	3.9265	2.8337	4.1868
F7	2.3296	1.3663	2.4003	3.4762	2.7452	3.5767		2.8983	3.9265	4.6188
F8	3.4762	2.4003	1.3663	2.3296	4.6188	3.9265	2.8983		3.5767	2.7452
F9	3.0641	2.8575	2.3421	1.3337	4.1868	2.8337	3.9265	3.5767		2.2230
F10	4.3659	3.6836	2.3436	1.3337	5.6712	4.1868	4.6188	2.7452	2.2230

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.221	C1	C2	F7	119.870
C2	C1	F5	123.612	C2	C1	F6	123.483
C2	C3	C4	123.221	C2	C3	F8	116.890
C3	C2	F7	116.890	C3	C4	F9	123.483
C3	C4	F10	123.612	C4	C3	F8	119.870
F5	C1	F6	112.897	F9	C4	F10	112.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.619
2	C	0.167
3	C	0.167
4	C	0.619
5	F	-0.259
6	F	-0.262
7	F	-0.264
8	F	-0.264
9	F	-0.262
10	F	-0.259

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	-0.718	0.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.772	-1.941	0.000
y	-1.941	-52.998	0.000
z	0.000	0.000	-54.543

Traceless
	x	y	z
x	2.999	-1.941	0.000
y	-1.941	-0.341	0.000
z	0.000	0.000	-2.658

Polar
3z²-r²	-5.316
x²-y²	2.226
xy	-1.941
xz	0.000
yz	0.000

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

	x	y	z
x	3.104	0.824	0.000
y	0.824	7.625	0.000
z	0.000	0.000	6.040

<r²> (average value of r²) Å²

<r²>	384.237
(<r²>)^1/2	19.602

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)