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 TPSSh/6-31+G**

	hartrees
Energy at 0K	-751.399926
Energy at 298.15K
HF Energy	-751.399926
Nuclear repulsion energy	558.708427

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1819	1751	0.00
2	A_g	1411	1358	0.00
3	A_g	1308	1259	0.00
4	A_g	1172	1128	0.00
5	A_g	707	680	0.00
6	A_g	575	554	0.00
7	A_g	371	357	0.00
8	A_g	342	329	0.00
9	A_g	202	194	0.00
10	A_u	521	501	2.14
11	A_u	332	319	3.70
12	A_u	106	102	0.07
13	A_u	26i	25i	0.17
14	B_g	583	561	0.00
15	B_g	450	433	0.00
16	B_g	173	167	0.00
17	B_u	1765	1699	401.56
18	B_u	1325	1275	478.47
19	B_u	1200	1155	270.77
20	B_u	948	913	304.57
21	B_u	606	583	4.25
22	B_u	479	461	4.44
23	B_u	274	264	4.98
24	B_u	121	117	0.57

Unscaled Zero Point Vibrational Energy (zpe) 8381.7 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8067.4 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 TPSSh/6-31+G**

A	B	C
0.08125	0.02748	0.02054

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.153	1.871
C2	0.466	0.563
C3	-0.466	-0.563
C4	-0.153	-1.871
F5	1.072	2.819
F6	-1.072	2.361
F7	1.774	0.233
F8	-1.774	-0.233
F9	1.072	-2.361
F10	-1.072	-2.819

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3448	2.5106	3.7536	1.3211	1.3195	2.3045	2.8529	4.3305	4.8472
C2	1.3448		1.4606	2.5106	2.3367	2.3663	1.3495	2.3770	2.9861	3.7152
C3	2.5106	1.4606		1.3448	3.7152	2.9861	2.3770	1.3495	2.3663	2.3367
C4	3.7536	2.5106	1.3448		4.8472	4.3305	2.8529	2.3045	1.3195	1.3211
F5	1.3211	2.3367	3.7152	4.8472		2.1927	2.6799	4.1736	5.1805	6.0326
F6	1.3195	2.3663	2.9861	4.3305	2.1927		3.5540	2.6876	5.1864	5.1805
F7	2.3045	1.3495	2.3770	2.8529	2.6799	3.5540		3.5790	2.6876	4.1736
F8	2.8529	2.3770	1.3495	2.3045	4.1736	2.6876	3.5790		3.5540	2.6799
F9	4.3305	2.9861	2.3663	1.3195	5.1805	5.1864	2.6876	3.5540		2.1927
F10	4.8472	3.7152	2.3367	1.3211	6.0326	5.1805	4.1736	2.6799	2.1927

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.942	C1	C2	F7	117.586
C2	C1	F5	122.451	C2	C1	F6	125.276
C2	C3	C4	126.942	C2	C3	F8	115.473
C3	C2	F7	115.473	C3	C4	F9	125.276
C3	C4	F10	122.451	C4	C3	F8	117.586
F5	C1	F6	112.273	F9	C4	F10	112.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.538
2	C	0.288
3	C	0.288
4	C	0.538
5	F	-0.247
6	F	-0.267
7	F	-0.312
8	F	-0.312
9	F	-0.267
10	F	-0.247

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

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

	x	y	z
x	7.336	-0.079	0.000
y	-0.079	13.622	0.000
z	0.000	0.000	4.638

<r²> (average value of r²) Å²

<r²>	424.732
(<r²>)^1/2	20.609

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-751.402521
Energy at 298.15K	-751.403423
HF Energy	-751.402521
Nuclear repulsion energy	561.655763

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1821	1753	71.51
2	A	1373	1321	13.90
3	A	1319	1270	179.62
4	A	1124	1082	304.55
5	A	705	678	0.33
6	A	626	603	0.90
7	A	522	503	0.00
8	A	459	442	0.22
9	A	371	357	0.82
10	A	249	239	0.34
11	A	173	167	0.40
12	A	87	83	0.26
13	A	33	32	0.01
14	B	1786	1719	312.65
15	B	1317	1267	305.17
16	B	1172	1128	119.07
17	B	966	930	209.00
18	B	609	587	5.94
19	B	594	572	1.87
20	B	542	522	5.26
21	B	410	395	4.11
22	B	285	275	4.53
23	B	197	189	2.63
24	B	102	98	0.29

Unscaled Zero Point Vibrational Energy (zpe) 8420.4 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8104.6 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 TPSSh/6-31+G**

A	B	C
0.06475	0.03041	0.02424

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.171	1.593	-0.371
C2	0.165	0.711	0.581
C3	-0.165	-0.711	0.581
C4	0.171	-1.593	-0.371
F5	0.164	2.868	-0.340
F6	-0.847	1.282	-1.462
F7	0.847	1.153	1.662
F8	-0.847	-1.153	1.662
F9	0.847	-1.282	-1.462
F10	-0.164	-2.868	-0.340

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3407	2.4931	3.2051	1.3188	1.3201	2.3159	3.4830	3.2393	4.4616
C2	1.3407		1.4596	2.4931	2.3454	2.3497	1.3525	2.3805	2.9339	3.7103
C3	2.4931	1.4596		1.3407	3.7103	2.9339	2.3805	1.3525	2.3497	2.3454
C4	3.2051	2.4931	1.3407		4.4616	3.2393	3.4830	2.3159	1.3201	1.3188
F5	1.3188	2.3454	3.7103	4.4616		2.1905	2.7228	4.6043	4.3528	5.7458
F6	1.3201	2.3497	2.9339	3.2393	2.1905		3.5555	3.9603	3.0727	4.3528
F7	2.3159	1.3525	2.3805	3.4830	2.7228	3.5555		2.8614	3.9603	4.6043
F8	3.4830	2.3805	1.3525	2.3159	4.6043	3.9603	2.8614		3.5555	2.7228
F9	3.2393	2.9339	2.3497	1.3201	4.3528	3.0727	3.9603	3.5555		2.1905
F10	4.4616	3.7103	2.3454	1.3188	5.7458	4.3528	4.6043	2.7228	2.1905

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.765	C1	C2	F7	118.607
C2	C1	F5	123.744	C2	C1	F6	124.022
C2	C3	C4	125.765	C2	C3	F8	115.614
C3	C2	F7	115.614	C3	C4	F9	124.022
C3	C4	F10	123.744	C4	C3	F8	118.607
F5	C1	F6	112.214	F9	C4	F10	112.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.490
2	C	0.305
3	C	0.305
4	C	0.490
5	F	-0.241
6	F	-0.276
7	F	-0.278
8	F	-0.278
9	F	-0.276
10	F	-0.241

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	-0.978	0.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.592	-0.117	0.000
y	-0.117	10.556	0.000
z	0.000	0.000	8.022

<r²> (average value of r²) Å²

<r²>	393.284
(<r²>)^1/2	19.831

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)