CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-751.685713
Energy at 298.15K	-751.686881
HF Energy	-751.685713
Nuclear repulsion energy	564.637884

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1821	1762	68.62
2	A	1370	1325	5.48
3	A	1317	1274	179.41
4	A	1132	1096	299.35
5	A	716	693	0.26
6	A	670	648	0.73
7	A	537	520	0.02
8	A	472	457	0.18
9	A	379	366	0.78
10	A	262	254	0.32
11	A	182	176	0.37
12	A	96	93	0.20
13	A	46	45	0.00
14	B	1789	1731	302.72
15	B	1318	1275	286.55
16	B	1179	1140	120.06
17	B	979	948	208.80
18	B	637	616	1.45
19	B	625	604	7.22
20	B	561	543	3.77
21	B	423	410	3.77
22	B	297	287	4.75
23	B	206	200	2.42
24	B	106	103	0.30

Unscaled Zero Point Vibrational Energy (zpe) 8559.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8281.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.06564	0.03059	0.02447

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.189	1.576	-0.366
C2	0.153	0.707	0.580
C3	-0.153	-0.707	0.580
C4	0.189	-1.576	-0.366
F5	0.153	2.842	-0.357
F6	-0.892	1.267	-1.433
F7	0.843	1.169	1.648
F8	-0.843	-1.169	1.648
F9	0.892	-1.267	-1.433
F10	-0.153	-2.842	-0.357

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3296	2.4714	3.1744	1.3118	1.3153	2.2989	3.4667	3.2229	4.4185
C2	1.3296		1.4465	2.4714	2.3322	2.3370	1.3522	2.3771	2.9146	3.6837
C3	2.4714	1.4465		1.3296	3.6837	2.9146	2.3771	1.3522	2.3370	2.3322
C4	3.1744	2.4714	1.3296		4.4185	3.2229	3.4667	2.2989	1.3153	1.3118
F5	1.3118	2.3322	3.6837	4.4185		2.1761	2.7008	4.5937	4.3114	5.6931
F6	1.3153	2.3370	2.9146	3.2229	2.1761		3.5374	3.9277	3.0986	4.3114
F7	2.2989	1.3522	2.3771	3.4667	2.7008	3.5374		2.8824	3.9277	4.5937
F8	3.4667	2.3771	1.3522	2.2989	4.5937	3.9277	2.8824		3.5374	2.7008
F9	3.2229	2.9146	2.3370	1.3153	4.3114	3.0986	3.9277	3.5374		2.1761
F10	4.4185	3.6837	2.3322	1.3118	5.6931	4.3114	4.5937	2.7008	2.1761

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.756	C1	C2	F7	118.005
C2	C1	F5	123.991	C2	C1	F6	124.148
C2	C3	C4	125.756	C2	C3	F8	116.238
C3	C2	F7	116.238	C3	C4	F9	124.148
C3	C4	F10	123.991	C4	C3	F8	118.005
F5	C1	F6	111.853	F9	C4	F10	111.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.381
2	C	0.597
3	C	0.597
4	C	0.381
5	F	-0.246
6	F	-0.313
7	F	-0.418
8	F	-0.418
9	F	-0.313
10	F	-0.246

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	-0.938	0.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.587	-1.599	0.000
y	-1.599	-53.665	0.000
z	0.000	0.000	-55.064

Traceless
	x	y	z
x	2.778	-1.599	0.000
y	-1.599	-0.339	0.000
z	0.000	0.000	-2.439

Polar
3z²-r²	-4.877
x²-y²	2.078
xy	-1.599
xz	0.000
yz	0.000

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

	x	y	z
x	6.072	-0.130	0.000
y	-0.130	10.744	0.000
z	0.000	0.000	8.281

<r²> (average value of r²) Å²

<r²>	390.118
(<r²>)^1/2	19.751

	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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)