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/6-311G**

	hartrees
Energy at 0K	-751.367253
Energy at 298.15K
HF Energy	-751.367253
Nuclear repulsion energy	563.943501

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1883	1801	0.00
2	A_g	1447	1384	0.00
3	A_g	1348	1289	0.00
4	A_g	1203	1151	0.00
5	A_g	729	697	0.00
6	A_g	593	567	0.00
7	A_g	380	364	0.00
8	A_g	357	342	0.00
9	A_g	197	189	0.00
10	A_u	588	562	3.36
11	A_u	349	334	4.11
12	A_u	111	106	0.05
13	A_u	20i	19i	0.12
14	B_g	658	629	0.00
15	B_g	483	462	0.00
16	B_g	182	175	0.00
17	B_u	1816	1737	433.93
18	B_u	1371	1311	466.97
19	B_u	1231	1178	328.30
20	B_u	979	936	312.47
21	B_u	633	606	4.30
22	B_u	499	477	3.43
23	B_u	287	275	5.78
24	B_u	116	111	0.63

Unscaled Zero Point Vibrational Energy (zpe) 8710.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8331.2 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/6-311G**

A	B	C
0.08258	0.02803	0.02093

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.853
C2	0.469	0.559
C3	-0.469	-0.559
C4	-0.155	-1.853
F5	1.060	2.798
F6	-1.060	2.333
F7	1.766	0.228
F8	-1.766	-0.228
F9	1.060	-2.333
F10	-1.060	-2.798

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3315	2.4914	3.7191	1.3083	1.3068	2.2882	2.8316	4.2833	4.8068
C2	1.3315		1.4589	2.4914	2.3154	2.3422	1.3386	2.3686	2.9524	3.6884
C3	2.4914	1.4589		1.3315	3.6884	2.9524	2.3686	1.3386	2.3422	2.3154
C4	3.7191	2.4914	1.3315		4.8068	4.2833	2.8316	2.2882	1.3068	1.3083
F5	1.3083	2.3154	3.6884	4.8068		2.1707	2.6650	4.1397	5.1310	5.9835
F6	1.3068	2.3422	2.9524	4.2833	2.1707		3.5242	2.6564	5.1261	5.1310
F7	2.2882	1.3386	2.3686	2.8316	2.6650	3.5242		3.5603	2.6564	4.1397
F8	2.8316	2.3686	1.3386	2.2882	4.1397	2.6564	3.5603		3.5242	2.6650
F9	4.2833	2.9524	2.3422	1.3068	5.1310	5.1261	2.6564	3.5242		2.1707
F10	4.8068	3.6884	2.3154	1.3083	5.9835	5.1310	4.1397	2.6650	2.1707

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.406	C1	C2	F7	117.956
C2	C1	F5	122.594	C2	C1	F6	125.189
C2	C3	C4	126.406	C2	C3	F8	115.638
C3	C2	F7	115.638	C3	C4	F9	125.189
C3	C4	F10	122.594	C4	C3	F8	117.956
F5	C1	F6	112.217	F9	C4	F10	112.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.473
2	C	0.040
3	C	0.040
4	C	0.473
5	F	-0.159
6	F	-0.153
7	F	-0.201
8	F	-0.201
9	F	-0.153
10	F	-0.159

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	-55.405	-0.270	0.000
y	-0.270	-52.455	0.000
z	0.000	0.000	-49.088

Traceless
	x	y	z
x	-4.634	-0.270	0.000
y	-0.270	-0.208	0.000
z	0.000	0.000	4.842

Polar
3z²-r²	9.685
x²-y²	-2.950
xy	-0.270
xz	0.000
yz	0.000

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

	x	y	z
x	5.973	-0.183	0.000
y	-0.183	11.653	0.000
z	0.000	0.000	3.417

<r²> (average value of r²) Å²

<r²>	416.768
(<r²>)^1/2	20.415

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-751.370081
Energy at 298.15K	-751.371315
HF Energy	-751.370081
Nuclear repulsion energy	567.087532

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1874	1792	76.16
2	A	1414	1353	7.40
3	A	1361	1302	191.50
4	A	1162	1111	318.27
5	A	730	698	0.24
6	A	683	653	1.01
7	A	550	526	0.04
8	A	481	460	0.25
9	A	385	368	0.71
10	A	263	251	0.37
11	A	184	176	0.44
12	A	98	94	0.26
13	A	39	37	0.00
14	B	1842	1762	296.89
15	B	1363	1304	312.02
16	B	1213	1160	139.67
17	B	997	954	208.55
18	B	646	618	3.40
19	B	636	608	6.54
20	B	571	546	3.40
21	B	431	412	3.63
22	B	297	284	4.52
23	B	210	201	3.24
24	B	107	103	0.28

Unscaled Zero Point Vibrational Energy (zpe) 8767.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8385.8 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/6-311G**

A	B	C
0.06589	0.03098	0.02478

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.172	1.581	-0.367
C2	0.170	0.708	0.574
C3	-0.170	-0.708	0.574
C4	0.172	-1.581	-0.367
F5	0.170	2.841	-0.348
F6	-0.861	1.271	-1.435
F7	0.851	1.141	1.645
F8	-0.851	-1.141	1.645
F9	0.861	-1.271	-1.435
F10	-0.170	-2.841	-0.348

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3283	2.4743	3.1797	1.3058	1.3076	2.2993	3.4516	3.2156	4.4211
C2	1.3283		1.4560	2.4743	2.3236	2.3271	1.3406	2.3678	2.9033	3.6820
C3	2.4743	1.4560		1.3283	3.6820	2.9033	2.3678	1.3406	2.3271	2.3236
C4	3.1797	2.4743	1.3283		4.4211	3.2156	3.4516	2.2993	1.3076	1.3058
F5	1.3058	2.3236	3.6820	4.4211		2.1692	2.7063	4.5678	4.3086	5.6912
F6	1.3076	2.3271	2.9033	3.2156	2.1692		3.5256	3.9116	3.0707	4.3086
F7	2.2993	1.3406	2.3678	3.4516	2.7063	3.5256		2.8465	3.9116	4.5678
F8	3.4516	2.3678	1.3406	2.2993	4.5678	3.9116	2.8465		3.5256	2.7063
F9	3.2156	2.9033	2.3271	1.3076	4.3086	3.0707	3.9116	3.5256		2.1692
F10	4.4211	3.6820	2.3236	1.3058	5.6912	4.3086	4.5678	2.7063	2.1692

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.352	C1	C2	F7	118.977
C2	C1	F5	123.796	C2	C1	F6	123.976
C2	C3	C4	125.352	C2	C3	F8	115.640
C3	C2	F7	115.640	C3	C4	F9	123.976
C3	C4	F10	123.796	C4	C3	F8	118.977
F5	C1	F6	112.207	F9	C4	F10	112.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.430
2	C	0.083
3	C	0.083
4	C	0.430
5	F	-0.151
6	F	-0.158
7	F	-0.203
8	F	-0.203
9	F	-0.158
10	F	-0.151

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	-0.951	0.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.376	-1.774	0.000
y	-1.774	-51.981	0.000
z	0.000	0.000	-54.021

Traceless
	x	y	z
x	1.624	-1.774	0.000
y	-1.774	0.718	0.000
z	0.000	0.000	-2.342

Polar
3z²-r²	-4.685
x²-y²	0.604
xy	-1.774
xz	0.000
yz	0.000

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

	x	y	z
x	4.411	0.630	0.000
y	0.630	8.618	0.000
z	0.000	0.000	6.586

<r²> (average value of r²) Å²

<r²>	385.550
(<r²>)^1/2	19.635

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)