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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-751.373327
Energy at 298.15K
HF Energy	-751.373327
Nuclear repulsion energy	549.057707

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1807	1737	0.00
2	A_g	1371	1318	0.00
3	A_g	1232	1184	0.00
4	A_g	1117	1074	0.00
5	A_g	667	641	0.00
6	A_g	550	529	0.00
7	A_g	362	348	0.00
8	A_g	328	316	0.00
9	A_g	214	205	0.00
10	A_u	536	516	2.96
11	A_u	318	305	8.72
12	A_u	109	105	0.25
13	A_u	27i	26i	0.10
14	B_g	644	619	0.00
15	B_g	433	416	0.00
16	B_g	165	159	0.00
17	B_u	1754	1686	290.08
18	B_u	1242	1194	355.85
19	B_u	1136	1092	175.64
20	B_u	898	863	231.92
21	B_u	579	556	3.89
22	B_u	453	435	7.61
23	B_u	278	268	6.90
24	B_u	133	128	1.56

Unscaled Zero Point Vibrational Energy (zpe) 8148.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7832.5 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 B3LYP/LANL2DZ

A	B	C
0.07750	0.02687	0.01995

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.876
C2	0.462	0.563
C3	-0.462	-0.563
C4	-0.155	-1.876
F5	1.104	2.855
F6	-1.104	2.394
F7	1.813	0.226
F8	-1.813	-0.226
F9	1.104	-2.394
F10	-1.104	-2.855

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3480	2.5161	3.7649	1.3636	1.3615	2.3391	2.8802	4.3744	4.8961
C2	1.3480		1.4568	2.5161	2.3803	2.4090	1.3931	2.4084	3.0264	3.7602
C3	2.5161	1.4568		1.3480	3.7602	3.0264	2.4084	1.3931	2.4090	2.3803
C4	3.7649	2.5161	1.3480		4.8961	4.3744	2.8802	2.3391	1.3615	1.3636
F5	1.3636	2.3803	3.7602	4.8961		2.2555	2.7230	4.2437	5.2496	6.1227
F6	1.3615	2.4090	3.0264	4.3744	2.2555		3.6346	2.7150	5.2729	5.2496
F7	2.3391	1.3931	2.4084	2.8802	2.7230	3.6346		3.6551	2.7150	4.2437
F8	2.8802	2.4084	1.3931	2.3391	4.2437	2.7150	3.6551		3.6346	2.7230
F9	4.3744	3.0264	2.4090	1.3615	5.2496	5.2729	2.7150	3.6346		2.2555
F10	4.8961	3.7602	2.3803	1.3636	6.1227	5.2496	4.2437	2.7230	2.2555

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.514	C1	C2	F7	117.142
C2	C1	F5	122.760	C2	C1	F6	125.516
C2	C3	C4	127.514	C2	C3	F8	115.343
C3	C2	F7	115.343	C3	C4	F9	125.516
C3	C4	F10	122.760	C4	C3	F8	117.142
F5	C1	F6	111.724	F9	C4	F10	111.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.361
2	C	0.150
3	C	0.150
4	C	0.361
5	F	-0.167
6	F	-0.158
7	F	-0.186
8	F	-0.186
9	F	-0.158
10	F	-0.167

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	-59.891	-0.314	0.000
y	-0.314	-57.870	0.000
z	0.000	0.000	-49.777

Traceless
	x	y	z
x	-6.068	-0.314	0.000
y	-0.314	-3.036	0.000
z	0.000	0.000	9.104

Polar
3z²-r²	18.209
x²-y²	-2.021
xy	-0.314
xz	0.000
yz	0.000

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

	x	y	z
x	6.493	-0.195	0.000
y	-0.195	12.555	0.000
z	0.000	0.000	2.922

<r²> (average value of r²) Å²

<r²>	437.696
(<r²>)^1/2	20.921

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-751.374266
Energy at 298.15K	-751.375015
HF Energy	-751.374266
Nuclear repulsion energy	552.492566

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1815	1745	64.96
2	A	1339	1287	30.57
3	A	1243	1195	109.39
4	A	1070	1029	225.78
5	A	672	646	0.02
6	A	647	622	1.25
7	A	489	470	0.02
8	A	433	416	0.78
9	A	359	345	1.95
10	A	250	240	0.18
11	A	173	166	0.59
12	A	94	90	0.65
13	A	44	42	0.00
14	B	1775	1707	207.08
15	B	1236	1188	225.73
16	B	1129	1085	92.36
17	B	913	878	157.26
18	B	597	574	2.74
19	B	581	558	4.88
20	B	518	498	5.61
21	B	386	371	6.86
22	B	279	269	5.63
23	B	196	188	5.31
24	B	105	101	0.71

Unscaled Zero Point Vibrational Energy (zpe) 8171.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7854.5 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 B3LYP/LANL2DZ

A	B	C
0.06217	0.03000	0.02343

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.180	1.588	-0.379
C2	0.161	0.716	0.589
C3	-0.161	-0.716	0.589
C4	0.180	-1.588	-0.379
F5	0.113	2.901	-0.337
F6	-0.847	1.242	-1.498
F7	0.847	1.170	1.694
F8	-0.847	-1.170	1.694
F9	0.847	-1.242	-1.498
F10	-0.113	-2.901	-0.337

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3470	2.4995	3.1971	1.3458	1.3476	2.3512	3.5150	3.2115	4.4906
C2	1.3470		1.4680	2.4995	2.3738	2.3761	1.3778	2.4077	2.9420	3.7440
C3	2.4995	1.4680		1.3470	3.7440	2.9420	2.4077	1.3778	2.3761	2.3738
C4	3.1971	2.4995	1.3470		4.4906	3.2115	3.5150	2.3512	1.3476	1.3458
F5	1.3458	2.3738	3.7440	4.4906		2.2412	2.7678	4.6502	4.3649	5.8072
F6	1.3476	2.3761	2.9420	3.2115	2.2412		3.6141	4.0010	3.0056	4.3649
F7	2.3512	1.3778	2.4077	3.5150	2.7678	3.6141		2.8888	4.0010	4.6502
F8	3.5150	2.4077	1.3778	2.3512	4.6502	4.0010	2.8888		3.6141	2.7678
F9	3.2115	2.9420	2.3761	1.3476	4.3649	3.0056	4.0010	3.6141		2.2412
F10	4.4906	3.7440	2.3738	1.3458	5.8072	4.3649	4.6502	2.7678	2.2412

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.174	C1	C2	F7	119.280
C2	C1	F5	123.648	C2	C1	F6	123.723
C2	C3	C4	125.174	C2	C3	F8	115.535
C3	C2	F7	115.535	C3	C4	F9	123.723
C3	C4	F10	123.648	C4	C3	F8	119.280
F5	C1	F6	112.629	F9	C4	F10	112.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.372
2	C	0.145
3	C	0.145
4	C	0.372
5	F	-0.161
6	F	-0.167
7	F	-0.189
8	F	-0.189
9	F	-0.167
10	F	-0.161

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	-0.751	0.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.266	-1.874	0.000
y	-1.874	-57.376	0.000
z	0.000	0.000	-58.098

Traceless
	x	y	z
x	5.470	-1.874	0.000
y	-1.874	-2.194	0.000
z	0.000	0.000	-3.276

Polar
3z²-r²	-6.553
x²-y²	5.109
xy	-1.874
xz	0.000
yz	0.000

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

	x	y	z
x	4.034	0.016	0.000
y	0.016	9.313	0.000
z	0.000	0.000	7.033

<r²> (average value of r²) Å²

<r²>	404.907
(<r²>)^1/2	20.122

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)