CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-751.014459
Energy at 298.15K	-751.015696
HF Energy	-751.014459
Nuclear repulsion energy	567.895175

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1850	1779	71.05
2	A	1409	1355	9.86
3	A	1359	1307	190.68
4	A	1163	1118	292.91
5	A	730	702	0.28
6	A	680	654	1.01
7	A	545	525	0.01
8	A	479	461	0.13
9	A	383	369	0.74
10	A	262	252	0.34
11	A	183	176	0.33
12	A	95	91	0.17
13	A	46	44	0.00
14	B	1820	1750	307.44
15	B	1358	1306	294.88
16	B	1216	1169	114.66
17	B	1000	962	201.40
18	B	646	621	1.77
19	B	633	609	7.57
20	B	570	548	3.27
21	B	427	411	3.51
22	B	300	288	4.32
23	B	208	200	2.34
24	B	107	103	0.29

Unscaled Zero Point Vibrational Energy (zpe) 8732.9 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 8399.3 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.06598	0.03125	0.02472

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.180	1.579	-0.366
C2	0.163	0.707	0.576
C3	-0.163	-0.707	0.576
C4	0.180	-1.579	-0.366
F5	0.163	2.838	-0.348
F6	-0.864	1.272	-1.435
F7	0.842	1.144	1.643
F8	-0.842	-1.144	1.643
F9	0.864	-1.272	-1.435
F10	-0.163	-2.838	-0.348

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3289	2.4722	3.1783	1.3046	1.3057	2.2961	3.4483	3.2191	4.4166
C2	1.3289		1.4503	2.4722	2.3226	2.3279	1.3387	2.3610	2.9073	3.6771
C3	2.4722	1.4503		1.3289	3.6771	2.9073	2.3610	1.3387	2.3279	2.3226
C4	3.1783	2.4722	1.3289		4.4166	3.2191	3.4483	2.2961	1.3057	1.3046
F5	1.3046	2.3226	3.6771	4.4166		2.1649	2.7009	4.5638	4.3088	5.6845
F6	1.3057	2.3279	2.9073	3.2191	2.1649		3.5220	3.9134	3.0762	4.3088
F7	2.2961	1.3387	2.3610	3.4483	2.7009	3.5220		2.8413	3.9134	4.5638
F8	3.4483	2.3610	1.3387	2.2961	4.5638	3.9134	2.8413		3.5220	2.7009
F9	3.2191	2.9073	2.3279	1.3057	4.3088	3.0762	3.9134	3.5220		2.1649
F10	4.4166	3.6771	2.3226	1.3046	5.6845	4.3088	4.5638	2.7009	2.1649

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.571	C1	C2	F7	118.795
C2	C1	F5	123.754	C2	C1	F6	124.153
C2	C3	C4	125.571	C2	C3	F8	115.617
C3	C2	F7	115.617	C3	C4	F9	124.153
C3	C4	F10	123.754	C4	C3	F8	118.795
F5	C1	F6	112.066	F9	C4	F10	112.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.362
2	C	0.533
3	C	0.533
4	C	0.362
5	F	-0.219
6	F	-0.286
7	F	-0.390
8	F	-0.390
9	F	-0.286
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	-0.940	0.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.714	-1.733	0.000
y	-1.733	-52.349	0.000
z	0.000	0.000	-54.438

Traceless
	x	y	z
x	1.679	-1.733	0.000
y	-1.733	0.727	0.000
z	0.000	0.000	-2.407

Polar
3z²-r²	-4.813
x²-y²	0.635
xy	-1.733
xz	0.000
yz	0.000

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

	x	y	z
x	6.045	0.668	0.000
y	0.668	10.413	0.000
z	0.000	0.000	8.171

<r²> (average value of r²) Å²

<r²>	385.047
(<r²>)^1/2	19.623

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)