CCCBDB calculation results Page

using model chemistry: SVWN/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 SVWN/aug-cc-pVTZ

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at SVWN/aug-cc-pVTZ

	hartrees
Energy at 0K	-748.146767
Energy at 298.15K	-748.147866
HF Energy	-748.146767
Nuclear repulsion energy	571.496360

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 SVWN/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1802	1788	63.88
2	A	1402	1391	28.37
3	A	1351	1341	175.56
4	A	1155	1146	277.93
5	A	722	716	0.43
6	A	658	653	1.56
7	A	518	514	0.44
8	A	461	458	0.00
9	A	375	372	0.65
10	A	248	246	0.45
11	A	181	179	0.29
12	A	96	95	0.10
13	A	60	60	0.00
14	B	1773	1759	309.97
15	B	1341	1331	292.67
16	B	1212	1202	80.18
17	B	990	982	181.86
18	B	621	616	2.12
19	B	611	606	5.67
20	B	553	549	3.79
21	B	401	398	3.30
22	B	293	291	3.56
23	B	201	199	2.02
24	B	104	103	0.36

Unscaled Zero Point Vibrational Energy (zpe) 8564.4 cm^-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 8496.8 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 SVWN/aug-cc-pVTZ

A	B	C
0.06570	0.03274	0.02476

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	1.534	-0.381
C2	0.237	0.673	0.624
C3	-0.237	-0.673	0.624
C4	-0.076	-1.534	-0.381
F5	0.597	2.726	-0.402
F6	-0.597	1.265	-1.466
F7	0.907	1.082	1.706
F8	-0.907	-1.082	1.706
F9	0.597	-1.265	-1.466
F10	-0.597	-2.726	-0.402

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3332	2.4455	3.0712	1.3015	1.3045	2.2916	3.4881	3.0466	4.3127
C2	1.3332		1.4279	2.4455	2.3232	2.3272	1.3364	2.3584	2.8733	3.6478
C3	2.4455	1.4279		1.3332	3.6478	2.8733	2.3584	1.3364	2.3272	2.3232
C4	3.0712	2.4455	1.3332		4.3127	3.0466	3.4881	2.2916	1.3045	1.3015
F5	1.3015	2.3232	3.6478	4.3127		2.1660	2.6914	4.6057	4.1305	5.5815
F6	1.3045	2.3272	2.8733	3.0466	2.1660		3.5153	3.9585	2.7973	4.1305
F7	2.2916	1.3364	2.3584	3.4881	2.6914	3.5153		2.8242	3.9585	4.6057
F8	3.4881	2.3584	1.3364	2.2916	4.6057	3.9585	2.8242		3.5153	2.6914
F9	3.0466	2.8733	2.3272	1.3045	4.1305	2.7973	3.9585	3.5153		2.1660
F10	4.3127	3.6478	2.3232	1.3015	5.5815	4.1305	4.6057	2.6914	2.1660

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.635	C1	C2	F7	118.276
C2	C1	F5	123.712	C2	C1	F6	123.835
C2	C3	C4	124.635	C2	C3	F8	117.081
C3	C2	F7	117.081	C3	C4	F9	123.835
C3	C4	F10	123.712	C4	C3	F8	118.276
F5	C1	F6	112.437	F9	C4	F10	112.437

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.325
2	C	0.493
3	C	0.493
4	C	0.325
5	F	-0.204
6	F	-0.264
7	F	-0.350
8	F	-0.350
9	F	-0.264
10	F	-0.204

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	-0.941	0.941
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.587	-1.520	0.000
y	-1.520	-52.395	0.000
z	0.000	0.000	-54.612

Traceless
	x	y	z
x	1.917	-1.520	0.000
y	-1.520	0.704	0.000
z	0.000	0.000	-2.621

Polar
3z²-r²	-5.242
x²-y²	0.809
xy	-1.520
xz	0.000
yz	0.000

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

	x	y	z
x	6.135	0.785	0.000
y	0.785	11.085	0.000
z	0.000	0.000	8.674

<r²> (average value of r²) Å²

<r²>	379.149
(<r²>)^1/2	19.472

	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: SVWN/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)