CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-751.501739
Energy at 298.15K	-751.502982
HF Energy	-751.501739
Nuclear repulsion energy	567.749556

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1853	1775	71.06
2	A	1409	1350	7.86
3	A	1360	1303	190.93
4	A	1165	1116	290.95
5	A	731	701	0.28
6	A	680	652	0.93
7	A	548	525	0.00
8	A	480	460	0.17
9	A	384	368	0.74
10	A	263	252	0.32
11	A	183	175	0.35
12	A	95	91	0.18
13	A	44	42	0.00
14	B	1822	1746	307.97
15	B	1361	1304	296.34
16	B	1217	1166	120.93
17	B	1001	959	202.29
18	B	649	622	1.83
19	B	635	608	7.72
20	B	571	547	3.30
21	B	431	412	3.48
22	B	299	287	4.43
23	B	207	199	2.34
24	B	107	102	0.28

Unscaled Zero Point Vibrational Energy (zpe) 8747.0 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 8380.5 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.06611	0.03101	0.02480

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	1.574	-0.365
C2	0.282	0.665	0.584
C3	-0.282	-0.665	0.584
C4	-0.095	-1.574	-0.365
F5	0.657	2.750	-0.366
F6	-0.657	1.392	-1.417
F7	1.046	0.992	1.637
F8	-1.046	-0.992	1.637
F9	0.657	-1.392	-1.417
F10	-0.657	-2.750	-0.366

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3276	2.4607	3.1543	1.3037	1.3064	2.2913	3.4488	3.1970	4.3895
C2	1.3276		1.4439	2.4607	2.3224	2.3271	1.3415	2.3699	2.8939	3.6671
C3	2.4607	1.4439		1.3276	3.6671	2.8939	2.3699	1.3415	2.3271	2.3224
C4	3.1543	2.4607	1.3276		4.3895	3.1970	3.4488	2.2913	1.3064	1.3037
F5	1.3037	2.3224	3.6671	4.3895		2.1633	2.6933	4.5738	4.2733	5.6556
F6	1.3064	2.3271	2.8939	3.1970	2.1633		3.5197	3.8938	3.0781	4.2733
F7	2.2913	1.3415	2.3699	3.4488	2.6933	3.5197		2.8833	3.8938	4.5738
F8	3.4488	2.3699	1.3415	2.2913	4.5738	3.8938	2.8833		3.5197	2.6933
F9	3.1970	2.8939	2.3271	1.3064	4.2733	3.0781	3.8938	3.5197		2.1633
F10	4.3895	3.6671	2.3224	1.3037	5.6556	4.2733	4.5738	2.6933	2.1633

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.158	C1	C2	F7	118.285
C2	C1	F5	123.916	C2	C1	F6	124.130
C2	C3	C4	125.158	C2	C3	F8	116.556
C3	C2	F7	116.556	C3	C4	F9	124.130
C3	C4	F10	123.916	C4	C3	F8	118.285
F5	C1	F6	111.947	F9	C4	F10	111.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.414
2	C	0.532
3	C	0.532
4	C	0.414
5	F	-0.233
6	F	-0.302
7	F	-0.411
8	F	-0.411
9	F	-0.302
10	F	-0.233

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	-0.937	0.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.698	-1.750	0.000
y	-1.750	-52.205	0.000
z	0.000	0.000	-54.262

Traceless
	x	y	z
x	1.535	-1.750	0.000
y	-1.750	0.775	0.000
z	0.000	0.000	-2.310

Polar
3z²-r²	-4.620
x²-y²	0.507
xy	-1.750
xz	0.000
yz	0.000

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

	x	y	z
x	6.065	0.662	0.000
y	0.662	10.357	0.000
z	0.000	0.000	8.110

<r²> (average value of r²) Å²

<r²>	385.287
(<r²>)^1/2	19.629

	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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)