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 HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-750.750011
Energy at 298.15K	-750.751233
HF Energy	-750.750011
Nuclear repulsion energy	565.732850

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1865	1786	0.00
2	A_g	1467	1405	0.00
3	A_g	1381	1323	0.00
4	A_g	1228	1176	0.00
5	A_g	736	705	0.00
6	A_g	599	573	0.00
7	A_g	384	368	0.00
8	A_g	355	340	0.00
9	A_g	220	211	0.00
10	A_u	573	548	2.26
11	A_u	352	337	2.95
12	A_u	111	106	0.03
13	A_u	20	19	0.09
14	B_g	647	619	0.00
15	B_g	487	466	0.00
16	B_g	183	175	0.00
17	B_u	1811	1735	389.91
18	B_u	1401	1342	385.87
19	B_u	1265	1211	272.74
20	B_u	990	948	263.42
21	B_u	632	605	4.40
22	B_u	503	482	2.65
23	B_u	285	273	4.40
24	B_u	137	132	0.65

Unscaled Zero Point Vibrational Energy (zpe) 8814.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8441.9 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.08315	0.02820	0.02106

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.848
C2	0.469	0.551
C3	-0.469	-0.551
C4	-0.155	-1.848
F5	1.057	2.790
F6	-1.057	2.325
F7	1.759	0.223
F8	-1.759	-0.223
F9	1.057	-2.325
F10	-1.057	-2.790

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3352	2.4785	3.7095	1.3043	1.3022	2.2836	2.8195	4.2694	4.7936
C2	1.3352		1.4460	2.4785	2.3151	2.3400	1.3309	2.3576	2.9348	3.6722
C3	2.4785	1.4460		1.3352	3.6722	2.9348	2.3576	1.3309	2.3400	2.3151
C4	3.7095	2.4785	1.3352		4.7936	4.2694	2.8195	2.2836	1.3022	1.3043
F5	1.3043	2.3151	3.6722	4.7936		2.1654	2.6607	4.1236	5.1141	5.9665
F6	1.3022	2.3400	2.9348	4.2694	2.1654		3.5138	2.6421	5.1075	5.1141
F7	2.2836	1.3309	2.3576	2.8195	2.6607	3.5138		3.5451	2.6421	4.1236
F8	2.8195	2.3576	1.3309	2.2836	4.1236	2.6421	3.5451		3.5138	2.6607
F9	4.2694	2.9348	2.3400	1.3022	5.1141	5.1075	2.6421	3.5138		2.1654
F10	4.7936	3.6722	2.3151	1.3043	5.9665	5.1141	4.1236	2.6607	2.1654

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.995	C1	C2	F7	117.861
C2	C1	F5	122.586	C2	C1	F6	125.055
C2	C3	C4	125.995	C2	C3	F8	116.144
C3	C2	F7	116.144	C3	C4	F9	125.055
C3	C4	F10	122.586	C4	C3	F8	117.861
F5	C1	F6	112.359	F9	C4	F10	112.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.266
2	C	-0.116
3	C	-0.116
4	C	0.266
5	F	-0.039
6	F	-0.038
7	F	-0.073
8	F	-0.073
9	F	-0.038
10	F	-0.039

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	-53.173	-0.189	0.000
y	-0.189	-50.352	0.000
z	0.000	0.000	-48.061

Traceless
	x	y	z
x	-3.967	-0.189	0.000
y	-0.189	0.265	0.000
z	0.000	0.000	3.701

Polar
3z²-r²	7.403
x²-y²	-2.821
xy	-0.189
xz	0.000
yz	0.000

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

	x	y	z
x	6.548	-0.021	0.000
y	-0.021	12.466	0.000
z	0.000	0.000	4.009

<r²> (average value of r²) Å²

<r²>	413.253
(<r²>)^1/2	20.329

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-750.750212
Energy at 298.15K	-750.751469
HF Energy	-750.750212
Nuclear repulsion energy	570.621079

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 HSEh1PBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1859	1780	60.62
2	A	1432	1371	5.31
3	A	1396	1337	194.36
4	A	1187	1137	253.40
5	A	735	704	0.28
6	A	669	641	1.25
7	A	544	521	0.07
8	A	481	461	0.08
9	A	384	367	0.66
10	A	255	244	0.34
11	A	192	184	0.34
12	A	104	100	0.15
13	A	61	58	0.00
14	B	1837	1760	273.50
15	B	1392	1333	248.57
16	B	1252	1199	81.73
17	B	1012	969	171.68
18	B	635	609	3.94
19	B	627	600	3.99
20	B	574	549	2.83
21	B	416	399	3.17
22	B	302	289	3.25
23	B	208	199	2.85
24	B	109	105	0.37

Unscaled Zero Point Vibrational Energy (zpe) 8830.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8457.0 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.06593	0.03250	0.02451

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.079	1.546	-0.382
C2	0.243	0.681	0.616
C3	-0.243	-0.681	0.616
C4	-0.079	-1.546	-0.382
F5	0.576	2.749	-0.391
F6	-0.576	1.273	-1.476
F7	0.892	1.081	1.711
F8	-0.892	-1.081	1.711
F9	0.576	-1.273	-1.476
F10	-0.576	-2.749	-0.391

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3310	2.4617	3.0967	1.3011	1.3040	2.2930	3.4963	3.0652	4.3448
C2	1.3310		1.4459	2.4617	2.3240	2.3233	1.3342	2.3644	2.8820	3.6670
C3	2.4617	1.4459		1.3310	3.6670	2.8820	2.3644	1.3342	2.3233	2.3240
C4	3.0967	2.4617	1.3310		4.3448	3.0652	3.4963	2.2930	1.3040	1.3011
F5	1.3011	2.3240	3.6670	4.3448		2.1635	2.7019	4.6084	4.1660	5.6169
F6	1.3040	2.3233	2.8820	3.0652	2.1635		3.5140	3.9747	2.7953	4.1660
F7	2.2930	1.3342	2.3644	3.4963	2.7019	3.5140		2.8026	3.9747	4.6084
F8	3.4963	2.3644	1.3342	2.2930	4.6084	3.9747	2.8026		3.5140	2.7019
F9	3.0652	2.8820	2.3233	1.3040	4.1660	2.7953	3.9747	3.5140		2.1635
F10	4.3448	3.6670	2.3240	1.3011	5.6169	4.1660	4.6084	2.7019	2.1635

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.816	C1	C2	F7	118.710
C2	C1	F5	123.990	C2	C1	F6	123.697
C2	C3	C4	124.816	C2	C3	F8	116.472
C3	C2	F7	116.472	C3	C4	F9	123.697
C3	C4	F10	123.990	C4	C3	F8	118.710
F5	C1	F6	112.299	F9	C4	F10	112.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.237
2	C	-0.086
3	C	-0.086
4	C	0.237
5	F	-0.031
6	F	-0.040
7	F	-0.079
8	F	-0.079
9	F	-0.040
10	F	-0.031

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	-0.880	0.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.446	-1.396	0.000
y	-1.396	-50.327	0.000
z	0.000	0.000	-52.342

Traceless
	x	y	z
x	1.888	-1.396	0.000
y	-1.396	0.567	0.000
z	0.000	0.000	-2.456

Polar
3z²-r²	-4.911
x²-y²	0.881
xy	-1.396
xz	0.000
yz	0.000

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

	x	y	z
x	4.729	0.652	0.000
y	0.652	9.474	0.000
z	0.000	0.000	7.318

<r²> (average value of r²) Å²

<r²>	380.148
(<r²>)^1/2	19.497

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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: HSEh1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)