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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-751.192774
Energy at 298.15K
HF Energy	-751.192774
Nuclear repulsion energy	561.874461

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1890	1800	0.00
2	A_g	1449	1380	0.00
3	A_g	1350	1286	0.00
4	A_g	1204	1147	0.00
5	A_g	726	691	0.00
6	A_g	589	561	0.00
7	A_g	381	363	0.00
8	A_g	355	338	0.00
9	A_g	223	212	0.00
10	A_u	572	545	3.86
11	A_u	341	325	4.31
12	A_u	110	105	0.08
13	A_u	31i	29i	0.18
14	B_g	626	596	0.00
15	B_g	467	445	0.00
16	B_g	180	171	0.00
17	B_u	1823	1737	425.73
18	B_u	1373	1308	476.75
19	B_u	1237	1178	321.30
20	B_u	979	932	307.26
21	B_u	626	596	5.36
22	B_u	498	474	3.94
23	B_u	293	280	5.54
24	B_u	140	133	0.68

Unscaled Zero Point Vibrational Energy (zpe) 8698.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 8286.0 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 wB97X-D/cc-pVDZ

A	B	C
0.08228	0.02775	0.02075

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.154	1.862
C2	0.467	0.563
C3	-0.467	-0.563
C4	-0.154	-1.862
F5	1.065	2.808
F6	-1.065	2.347
F7	1.767	0.232
F8	-1.767	-0.232
F9	1.065	-2.347
F10	-1.065	-2.808

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3365	2.5037	3.7376	1.3129	1.3116	2.2929	2.8421	4.3064	4.8271
C2	1.3365		1.4628	2.5037	2.3234	2.3510	1.3412	2.3709	2.9705	3.7028
C3	2.5037	1.4628		1.3365	3.7028	2.9705	2.3709	1.3412	2.3510	2.3234
C4	3.7376	2.5037	1.3365		4.8271	4.3064	2.8421	2.2929	1.3116	1.3129
F5	1.3129	2.3234	3.7028	4.8271		2.1791	2.6697	4.1548	5.1548	6.0066
F6	1.3116	2.3510	2.9705	4.3064	2.1791		3.5337	2.6728	5.1538	5.1548
F7	2.2929	1.3412	2.3709	2.8421	2.6697	3.5337		3.5638	2.6728	4.1548
F8	2.8421	2.3709	1.3412	2.2929	4.1548	2.6728	3.5638		3.5337	2.6697
F9	4.3064	2.9705	2.3510	1.3116	5.1548	5.1538	2.6728	3.5337		2.1791
F10	4.8271	3.7028	2.3234	1.3129	6.0066	5.1548	4.1548	2.6697	2.1791

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.810	C1	C2	F7	117.800
C2	C1	F5	122.555	C2	C1	F6	125.193
C2	C3	C4	126.810	C2	C3	F8	115.390
C3	C2	F7	115.390	C3	C4	F9	125.193
C3	C4	F10	122.555	C4	C3	F8	117.800
F5	C1	F6	112.252	F9	C4	F10	112.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.597
2	C	0.280
3	C	0.280
4	C	0.597
5	F	-0.262
6	F	-0.284
7	F	-0.331
8	F	-0.331
9	F	-0.284
10	F	-0.262

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	-56.516	-0.316	0.000
y	-0.316	-53.744	0.000
z	0.000	0.000	-49.568

Traceless
	x	y	z
x	-4.860	-0.316	0.000
y	-0.316	-0.702	0.000
z	0.000	0.000	5.562

Polar
3z²-r²	11.123
x²-y²	-2.772
xy	-0.316
xz	0.000
yz	0.000

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

	x	y	z
x	6.929	-0.245	0.000
y	-0.245	12.889	0.000
z	0.000	0.000	4.558

<r²> (average value of r²) Å²

<r²>	420.689
(<r²>)^1/2	20.511

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-751.197182
Energy at 298.15K	-751.198360
HF Energy	-751.197182
Nuclear repulsion energy	564.629462

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1879	1790	75.56
2	A	1415	1347	7.71
3	A	1365	1300	193.44
4	A	1163	1108	308.77
5	A	726	691	0.30
6	A	665	633	0.97
7	A	543	517	0.12
8	A	475	453	0.39
9	A	381	363	0.86
10	A	261	249	0.28
11	A	183	174	0.44
12	A	97	92	0.27
13	A	43	41	0.00
14	B	1844	1757	304.01
15	B	1368	1303	317.33
16	B	1213	1155	142.87
17	B	996	949	204.39
18	B	635	605	3.89
19	B	627	597	6.91
20	B	562	535	4.00
21	B	428	408	4.21
22	B	294	280	5.21
23	B	206	196	2.88
24	B	106	101	0.25

Unscaled Zero Point Vibrational Energy (zpe) 8735.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 8321.8 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 wB97X-D/cc-pVDZ

A	B	C
0.06569	0.03034	0.02470

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.178	1.592	-0.367
C2	0.167	0.711	0.573
C3	-0.167	-0.711	0.573
C4	0.178	-1.592	-0.367
F5	0.167	2.856	-0.341
F6	-0.873	1.289	-1.438
F7	0.858	1.143	1.641
F8	-0.858	-1.143	1.641
F9	0.873	-1.289	-1.438
F10	-0.167	-2.856	-0.341

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3337	2.4868	3.2030	1.3105	1.3122	2.3038	3.4602	3.2476	4.4475
C2	1.3337		1.4598	2.4868	2.3319	2.3366	1.3437	2.3720	2.9224	3.6968
C3	2.4868	1.4598		1.3337	3.6968	2.9224	2.3720	1.3437	2.3366	2.3319
C4	3.2030	2.4868	1.3337		4.4475	3.2476	3.4602	2.3038	1.3122	1.3105
F5	1.3105	2.3319	3.6968	4.4475		2.1769	2.7096	4.5792	4.3450	5.7213
F6	1.3122	2.3366	2.9224	3.2476	2.1769		3.5354	3.9234	3.1133	4.3450
F7	2.3038	1.3437	2.3720	3.4602	2.7096	3.5354		2.8584	3.9234	4.5792
F8	3.4602	2.3720	1.3437	2.3038	4.5792	3.9234	2.8584		3.5354	2.7096
F9	3.2476	2.9224	2.3366	1.3122	4.3450	3.1133	3.9234	3.5354		2.1769
F10	4.4475	3.6968	2.3319	1.3105	5.7213	4.3450	4.5792	2.7096	2.1769

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.743	C1	C2	F7	118.730
C2	C1	F5	123.744	C2	C1	F6	124.032
C2	C3	C4	125.743	C2	C3	F8	115.512
C3	C2	F7	115.512	C3	C4	F9	124.032
C3	C4	F10	123.744	C4	C3	F8	118.730
F5	C1	F6	112.208	F9	C4	F10	112.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.548
2	C	0.295
3	C	0.295
4	C	0.548
5	F	-0.255
6	F	-0.293
7	F	-0.295
8	F	-0.295
9	F	-0.293
10	F	-0.255

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	-0.970	0.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.366	-1.927	0.000
y	-1.927	-52.912	0.000
z	0.000	0.000	-54.944

Traceless
	x	y	z
x	1.562	-1.927	0.000
y	-1.927	0.743	0.000
z	0.000	0.000	-2.305

Polar
3z²-r²	-4.609
x²-y²	0.546
xy	-1.927
xz	0.000
yz	0.000

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

	x	y	z
x	5.570	0.598	0.000
y	0.598	9.739	0.000
z	0.000	0.000	7.626

<r²> (average value of r²) Å²

<r²>	389.614
(<r²>)^1/2	19.739

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)