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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-751.300917
Energy at 298.15K	-751.302080
HF Energy	-751.300917
Nuclear repulsion energy	561.897084

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1866	1789	0.00
2	A_g	1450	1389	0.00
3	A_g	1337	1282	0.00
4	A_g	1193	1144	0.00
5	A_g	722	692	0.00
6	A_g	588	563	0.00
7	A_g	380	364	0.00
8	A_g	352	337	0.00
9	A_g	217	208	0.00
10	A_u	580	556	2.21
11	A_u	345	331	3.45
12	A_u	109	105	0.07
13	A_u	12	12	0.14
14	B_g	651	624	0.00
15	B_g	472	452	0.00
16	B_g	180	172	0.00
17	B_u	1809	1733	402.42
18	B_u	1355	1298	447.10
19	B_u	1227	1176	280.59
20	B_u	966	926	301.08
21	B_u	621	595	4.84
22	B_u	494	473	3.70
23	B_u	288	276	4.61
24	B_u	133	128	0.58

Unscaled Zero Point Vibrational Energy (zpe) 8674.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8312.4 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-pVDZ

A	B	C
0.08227	0.02775	0.02075

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.151	1.860
C2	0.462	0.558
C3	-0.462	-0.558
C4	-0.151	-1.860
F5	1.066	2.804
F6	-1.066	2.353
F7	1.766	0.238
F8	-1.766	-0.238
F9	1.066	-2.353
F10	-1.066	-2.804

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3382	2.4944	3.7315	1.3152	1.3128	2.2887	2.8417	4.3110	4.8199
C2	1.3382		1.4496	2.4944	2.3256	2.3573	1.3425	2.3664	2.9733	3.6934
C3	2.4944	1.4496		1.3382	3.6934	2.9733	2.3664	1.3425	2.3573	2.3256
C4	3.7315	2.4944	1.3382		4.8199	4.3110	2.8417	2.2887	1.3128	1.3152
F5	1.3152	2.3256	3.6934	4.8199		2.1789	2.6597	4.1565	5.1573	5.9998
F6	1.3128	2.3573	2.9733	4.3110	2.1789		3.5344	2.6843	5.1665	5.1573
F7	2.2887	1.3425	2.3664	2.8417	2.6597	3.5344		3.5642	2.6843	4.1565
F8	2.8417	2.3664	1.3425	2.2887	4.1565	2.6843	3.5642		3.5344	2.6597
F9	4.3110	2.9733	2.3573	1.3128	5.1573	5.1665	2.6843	3.5344		2.1789
F10	4.8199	3.6934	2.3256	1.3152	5.9998	5.1573	4.1565	2.6597	2.1789

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.907	C1	C2	F7	117.252
C2	C1	F5	122.441	C2	C1	F6	125.545
C2	C3	C4	126.907	C2	C3	F8	115.841
C3	C2	F7	115.841	C3	C4	F9	125.545
C3	C4	F10	122.441	C4	C3	F8	117.252
F5	C1	F6	112.014	F9	C4	F10	112.014

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.808
2	C	0.696
3	C	0.696
4	C	0.808
5	F	-0.455
6	F	-0.458
7	F	-0.590
8	F	-0.590
9	F	-0.458
10	F	-0.455

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	-55.844	-0.267	0.000
y	-0.267	-53.146	0.000
z	0.000	0.000	-49.663

Traceless
	x	y	z
x	-4.439	-0.267	0.000
y	-0.267	-0.393	0.000
z	0.000	0.000	4.832

Polar
3z²-r²	9.663
x²-y²	-2.698
xy	-0.267
xz	0.000
yz	0.000

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

	x	y	z
x	7.533	-0.006	0.000
y	-0.006	13.430	0.000
z	0.000	0.000	5.055

<r²> (average value of r²) Å²

<r²>	420.377
(<r²>)^1/2	20.503

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-751.303736
Energy at 298.15K	-751.304893
HF Energy	-751.303736
Nuclear repulsion energy	564.801305

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1869	1791	69.92
2	A	1409	1351	18.51
3	A	1349	1293	172.85
4	A	1149	1101	289.06
5	A	721	691	0.32
6	A	670	642	0.90
7	A	542	519	0.01
8	A	472	452	0.23
9	A	380	364	0.76
10	A	258	247	0.30
11	A	180	173	0.36
12	A	92	88	0.19
13	A	40	38	0.00
14	B	1834	1757	300.88
15	B	1347	1291	293.31
16	B	1201	1151	121.06
17	B	986	945	204.53
18	B	641	614	2.01
19	B	625	599	7.22
20	B	563	539	3.59
21	B	425	408	3.85
22	B	295	283	4.47
23	B	204	195	2.44
24	B	105	101	0.30

Unscaled Zero Point Vibrational Energy (zpe) 8677.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8316.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.06552	0.03059	0.02459

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.188	1.574	-0.366
C2	0.159	0.706	0.585
C3	-0.159	-0.706	0.585
C4	0.188	-1.574	-0.366
F5	0.159	2.838	-0.365
F6	-0.903	1.262	-1.424
F7	0.859	1.167	1.642
F8	-0.859	-1.167	1.642
F9	0.903	-1.262	-1.424
F10	-0.159	-2.838	-0.365

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3334	2.4698	3.1695	1.3111	1.3142	2.3009	3.4627	3.2167	4.4115
C2	1.3334		1.4468	2.4698	2.3344	2.3392	1.3491	2.3791	2.9083	3.6826
C3	2.4698	1.4468		1.3334	3.6826	2.9083	2.3791	1.3491	2.3392	2.3344
C4	3.1695	2.4698	1.3334		4.4115	3.2167	3.4627	2.3009	1.3142	1.3111
F5	1.3111	2.3344	3.6826	4.4115		2.1753	2.7043	4.5938	4.2987	5.6847
F6	1.3142	2.3392	2.9083	3.2167	2.1753		3.5374	3.9112	3.1027	4.2987
F7	2.3009	1.3491	2.3791	3.4627	2.7043	3.5374		2.8977	3.9112	4.5938
F8	3.4627	2.3791	1.3491	2.3009	4.5938	3.9112	2.8977		3.5374	2.7043
F9	3.2167	2.9083	2.3392	1.3142	4.2987	3.1027	3.9112	3.5374		2.1753
F10	4.4115	3.6826	2.3344	1.3111	5.6847	4.2987	4.5938	2.7043	2.1753

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.283	C1	C2	F7	118.136
C2	C1	F5	123.947	C2	C1	F6	124.139
C2	C3	C4	125.283	C2	C3	F8	116.580
C3	C2	F7	116.580	C3	C4	F9	124.139
C3	C4	F10	123.947	C4	C3	F8	118.136
F5	C1	F6	111.908	F9	C4	F10	111.908

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.071
2	C	0.385
3	C	0.385
4	C	1.071
5	F	-0.439
6	F	-0.454
7	F	-0.563
8	F	-0.563
9	F	-0.454
10	F	-0.439

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	-0.929	0.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.443	-1.573	0.000
y	-1.573	-53.156	0.000
z	0.000	0.000	-54.554

Traceless
	x	y	z
x	2.413	-1.573	0.000
y	-1.573	-0.158	0.000
z	0.000	0.000	-2.255

Polar
3z²-r²	-4.510
x²-y²	1.714
xy	-1.573
xz	0.000
yz	0.000

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

	x	y	z
x	5.920	-0.107	0.000
y	-0.107	10.482	0.000
z	0.000	0.000	8.071

<r²> (average value of r²) Å²

<r²>	389.217
(<r²>)^1/2	19.729

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)