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 HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-750.916287
Energy at 298.15K
HF Energy	-750.916287
Nuclear repulsion energy	564.181911

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1864	1790	0.00
2	A_g	1453	1396	0.00
3	A_g	1351	1298	0.00
4	A_g	1206	1158	0.00
5	A_g	730	701	0.00
6	A_g	596	572	0.00
7	A_g	383	368	0.00
8	A_g	355	341	0.00
9	A_g	221	212	0.00
10	A_u	576	553	2.34
11	A_u	350	336	3.70
12	A_u	111	107	0.03
13	A_u	11i	10i	0.11
14	B_g	652	626	0.00
15	B_g	481	462	0.00
16	B_g	181	174	0.00
17	B_u	1806	1735	428.06
18	B_u	1370	1316	465.51
19	B_u	1236	1187	303.05
20	B_u	976	938	308.76
21	B_u	630	605	3.78
22	B_u	501	482	3.40
23	B_u	290	278	5.03
24	B_u	137	132	0.77

Unscaled Zero Point Vibrational Energy (zpe) 8722.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8377.1 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 HSEh1PBE/6-311G**

A	B	C
0.08257	0.02808	0.02096

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.153	1.850
C2	0.465	0.553
C3	-0.465	-0.553
C4	-0.153	-1.850
F5	1.062	2.792
F6	-1.062	2.333
F7	1.764	0.229
F8	-1.764	-0.229
F9	1.062	-2.333
F10	-1.062	-2.792

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3336	2.4813	3.7121	1.3097	1.3077	2.2857	2.8279	4.2808	4.7986
C2	1.3336		1.4457	2.4813	2.3174	2.3455	1.3391	2.3629	2.9477	3.6779
C3	2.4813	1.4457		1.3336	3.6779	2.9477	2.3629	1.3391	2.3455	2.3174
C4	3.7121	2.4813	1.3336		4.7986	4.2808	2.8279	2.2857	1.3077	1.3097
F5	1.3097	2.3174	3.6779	4.7986		2.1733	2.6581	4.1374	5.1258	5.9753
F6	1.3077	2.3455	2.9477	4.2808	2.1733		3.5240	2.6567	5.1274	5.1258
F7	2.2857	1.3391	2.3629	2.8279	2.6581	3.5240		3.5585	2.6567	4.1374
F8	2.8279	2.3629	1.3391	2.2857	4.1374	2.6567	3.5585		3.5240	2.6581
F9	4.2808	2.9477	2.3455	1.3077	5.1258	5.1274	2.6567	3.5240		2.1733
F10	4.7986	3.6779	2.3174	1.3097	5.9753	5.1258	4.1374	2.6581	2.1733

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.399	C1	C2	F7	117.564
C2	C1	F5	122.493	C2	C1	F6	125.247
C2	C3	C4	126.399	C2	C3	F8	116.037
C3	C2	F7	116.037	C3	C4	F9	125.247
C3	C4	F10	122.493	C4	C3	F8	117.564
F5	C1	F6	112.260	F9	C4	F10	112.260

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.469
2	C	0.040
3	C	0.040
4	C	0.469
5	F	-0.157
6	F	-0.151
7	F	-0.201
8	F	-0.201
9	F	-0.151
10	F	-0.157

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	-55.169	-0.267	0.000
y	-0.267	-52.250	0.000
z	0.000	0.000	-49.194

Traceless
	x	y	z
x	-4.447	-0.267	0.000
y	-0.267	-0.068	0.000
z	0.000	0.000	4.515

Polar
3z²-r²	9.030
x²-y²	-2.919
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	6.036	-0.082	0.000
y	-0.082	11.862	0.000
z	0.000	0.000	3.423

<r²> (average value of r²) Å²

<r²>	416.175
(<r²>)^1/2	20.400

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-750.917393
Energy at 298.15K	-750.918628
HF Energy	-750.917393
Nuclear repulsion energy	568.229951

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1860	1786	74.10
2	A	1419	1362	13.68
3	A	1365	1311	192.49
4	A	1163	1117	312.20
5	A	729	701	0.24
6	A	676	650	1.22
7	A	543	522	0.02
8	A	479	460	0.14
9	A	384	369	0.71
10	A	259	248	0.40
11	A	186	179	0.41
12	A	100	96	0.22
13	A	51	49	0.00
14	B	1833	1760	301.10
15	B	1362	1308	302.81
16	B	1220	1171	114.96
17	B	997	958	206.31
18	B	637	611	2.87
19	B	630	605	5.69
20	B	570	547	3.48
21	B	422	405	3.64
22	B	298	287	3.97
23	B	209	201	3.12
24	B	109	104	0.34

Unscaled Zero Point Vibrational Energy (zpe) 8749.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8402.8 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 HSEh1PBE/6-311G**

A	B	C
0.06570	0.03173	0.02460

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	1.558	-0.374
C2	0.264	0.672	0.601
C3	-0.264	-0.672	0.601
C4	-0.087	-1.558	-0.374
F5	0.617	2.752	-0.380
F6	-0.617	1.325	-1.454
F7	0.969	1.041	1.683
F8	-0.969	-1.041	1.683
F9	0.617	-1.325	-1.454
F10	-0.617	-2.752	-0.380

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3292	2.4592	3.1216	1.3058	1.3099	2.2967	3.4791	3.1241	4.3675
C2	1.3292		1.4438	2.4592	2.3264	2.3285	1.3432	2.3718	2.8867	3.6688
C3	2.4592	1.4438		1.3292	3.6688	2.8867	2.3718	1.3432	2.3285	2.3264
C4	3.1216	2.4592	1.3292		4.3675	3.1241	3.4791	2.2967	1.3099	1.3058
F5	1.3058	2.3264	3.6688	4.3675		2.1707	2.7026	4.5997	4.2161	5.6406
F6	1.3099	2.3285	2.8867	3.1241	2.1707		3.5258	3.9446	2.9234	4.2161
F7	2.2967	1.3432	2.3718	3.4791	2.7026	3.5258		2.8445	3.9446	4.5997
F8	3.4791	2.3718	1.3432	2.2967	4.5997	3.9446	2.8445		3.5258	2.7026
F9	3.1241	2.8867	2.3285	1.3099	4.2161	2.9234	3.9446	3.5258		2.1707
F10	4.3675	3.6688	2.3264	1.3058	5.6406	4.2161	4.5997	2.7026	2.1707

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.905	C1	C2	F7	118.492
C2	C1	F5	123.980	C2	C1	F6	123.843
C2	C3	C4	124.905	C2	C3	F8	116.597
C3	C2	F7	116.597	C3	C4	F9	123.843
C3	C4	F10	123.980	C4	C3	F8	118.492
F5	C1	F6	112.165	F9	C4	F10	112.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.425
2	C	0.081
3	C	0.081
4	C	0.425
5	F	-0.149
6	F	-0.156
7	F	-0.201
8	F	-0.201
9	F	-0.156
10	F	-0.149

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	-0.950	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.049	-1.658	0.000
y	-1.658	-51.983	0.000
z	0.000	0.000	-54.073

Traceless
	x	y	z
x	1.979	-1.658	0.000
y	-1.658	0.578	0.000
z	0.000	0.000	-2.557

Polar
3z²-r²	-5.113
x²-y²	0.934
xy	-1.658
xz	0.000
yz	0.000

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

	x	y	z
x	4.311	0.685	0.000
y	0.685	8.842	0.000
z	0.000	0.000	6.719

<r²> (average value of r²) Å²

<r²>	383.841
(<r²>)^1/2	19.592

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)