CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-747.196812
Energy at 298.15K	-747.197684
HF Energy	-747.196812
Nuclear repulsion energy	553.175670

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1740	1728	0.00
2	A_g	1386	1377	0.00
3	A_g	1284	1276	0.00
4	A_g	1161	1154	0.00
5	A_g	678	674	0.00
6	A_g	567	563	0.00
7	A_g	356	354	0.00
8	A_g	330	327	0.00
9	A_g	208	207	0.00
10	A_u	555	551	0.89
11	A_u	340	338	2.20
12	A_u	112	112	0.00
13	A_u	4	4	0.02
14	B_g	723	718	0.00
15	B_g	459	456	0.00
16	B_g	167	166	0.00
17	B_u	1712	1701	214.60
18	B_u	1295	1287	254.20
19	B_u	1190	1182	131.90
20	B_u	914	908	178.88
21	B_u	582	578	1.49
22	B_u	457	454	2.66
23	B_u	269	267	4.50
24	B_u	130	129	1.16

Unscaled Zero Point Vibrational Energy (zpe) 8307.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8253.9 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 BLYP/3-21G*

A	B	C
0.07716	0.02776	0.02042

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.165	1.847
C2	0.481	0.538
C3	-0.481	-0.538
C4	-0.165	-1.847
F5	1.104	2.834
F6	-1.104	2.331
F7	1.816	0.173
F8	-1.816	-0.173
F9	1.104	-2.331
F10	-1.104	-2.834

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3466	2.4701	3.7080	1.3630	1.3584	2.3504	2.8289	4.2818	4.8497
C2	1.3466		1.4423	2.4701	2.3796	2.3933	1.3837	2.4038	2.9354	3.7256
C3	2.4701	1.4423		1.3466	3.7256	2.9354	2.4038	1.3837	2.3933	2.3796
C4	3.7080	2.4701	1.3466		4.8497	4.2818	2.8289	2.3504	1.3584	1.3630
F5	1.3630	2.3796	3.7256	4.8497		2.2655	2.7539	4.1918	5.1647	6.0832
F6	1.3584	2.3933	2.9354	4.2818	2.2655		3.6304	2.6032	5.1583	5.1647
F7	2.3504	1.3837	2.4038	2.8289	2.7539	3.6304		3.6476	2.6032	4.1918
F8	2.8289	2.4038	1.3837	2.3504	4.1918	2.6032	3.6476		3.6304	2.7539
F9	4.2818	2.9354	2.3933	1.3584	5.1647	5.1583	2.6032	3.6304		2.2655
F10	4.8497	3.7256	2.3796	1.3630	6.0832	5.1647	4.1918	2.7539	2.2655

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.638	C1	C2	F7	118.824
C2	C1	F5	122.852	C2	C1	F6	124.440
C2	C3	C4	124.638	C2	C3	F8	116.537
C3	C2	F7	116.537	C3	C4	F9	124.440
C3	C4	F10	122.852	C4	C3	F8	118.824
F5	C1	F6	112.708	F9	C4	F10	112.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.520
2	C	0.123
3	C	0.123
4	C	0.520
5	F	-0.213
6	F	-0.207
7	F	-0.222
8	F	-0.222
9	F	-0.207
10	F	-0.213

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	-53.993	-0.043	0.000
y	-0.043	-52.279	0.000
z	0.000	0.000	-48.818

Traceless
	x	y	z
x	-3.444	-0.043	0.000
y	-0.043	-0.874	0.000
z	0.000	0.000	4.318

Polar
3z²-r²	8.635
x²-y²	-1.713
xy	-0.043
xz	0.000
yz	0.000

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

	x	y	z
x	5.938	0.004	0.000
y	0.004	11.846	0.000
z	0.000	0.000	2.049

<r²> (average value of r²) Å²

<r²>	425.910
(<r²>)^1/2	20.638

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-747.190899
Energy at 298.15K	-747.191785
HF Energy	-747.190899
Nuclear repulsion energy	559.534859

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1724	1713	43.17
2	A	1328	1319	33.12
3	A	1302	1294	92.30
4	A	1097	1090	153.91
5	A	674	670	0.02
6	A	650	646	1.19
7	A	494	491	0.33
8	A	443	440	0.00
9	A	360	357	0.89
10	A	247	246	0.50
11	A	192	191	0.37
12	A	117	117	0.17
13	A	59	59	0.00
14	B	1715	1704	167.26
15	B	1278	1270	164.17
16	B	1176	1169	39.98
17	B	928	922	109.28
18	B	579	575	1.89
19	B	559	555	1.89
20	B	532	529	2.38
21	B	368	366	2.54
22	B	290	288	2.14
23	B	199	198	3.70
24	B	108	107	0.54

Unscaled Zero Point Vibrational Energy (zpe) 8210.0 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8156.6 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 BLYP/3-21G*

A	B	C
0.06166	0.03290	0.02355

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.074	1.514	-0.397
C2	0.220	0.690	0.655
C3	-0.220	-0.690	0.655
C4	-0.074	-1.514	-0.397
F5	0.548	2.787	-0.440
F6	-0.548	1.145	-1.550
F7	0.803	1.174	1.818
F8	-0.803	-1.174	1.818
F9	0.548	-1.145	-1.550
F10	-0.548	-2.787	-0.440

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3444	2.4596	3.0317	1.3594	1.3611	2.3569	3.5920	2.9370	4.3464
C2	1.3444		1.4478	2.4596	2.3892	2.3790	1.3886	2.4234	2.8874	3.7256
C3	2.4596	1.4478		1.3444	3.7256	2.8874	2.4234	1.3886	2.3790	2.3892
C4	3.0317	2.4596	1.3444		4.3464	2.9370	3.5920	2.3569	1.3611	1.3594
F5	1.3594	2.3892	3.7256	4.3464		2.2647	2.7876	4.7561	4.0861	5.6815
F6	1.3611	2.3790	2.8874	2.9370	2.2647		3.6295	4.0976	2.5387	4.0861
F7	2.3569	1.3886	2.4234	3.5920	2.7876	3.6295		2.8448	4.0976	4.7561
F8	3.5920	2.4234	1.3886	2.3569	4.7561	4.0976	2.8448		3.6295	2.7876
F9	2.9370	2.8874	2.3790	1.3611	4.0861	2.5387	4.0976	3.6295		2.2647
F10	4.3464	3.7256	2.3892	1.3594	5.6815	4.0861	4.7561	2.7876	2.2647

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.454	C1	C2	F7	119.161
C2	C1	F5	124.166	C2	C1	F6	123.117
C2	C3	C4	123.454	C2	C3	F8	117.378
C3	C2	F7	117.378	C3	C4	F9	123.117
C3	C4	F10	124.166	C4	C3	F8	119.161
F5	C1	F6	112.705	F9	C4	F10	112.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.500
2	C	0.144
3	C	0.144
4	C	0.500
5	F	-0.210
6	F	-0.213
7	F	-0.221
8	F	-0.221
9	F	-0.213
10	F	-0.210

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	-0.660	0.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.872	-1.286	0.000
y	-1.286	-52.082	0.000
z	0.000	0.000	-53.661

Traceless
	x	y	z
x	3.000	-1.286	0.000
y	-1.286	-0.315	0.000
z	0.000	0.000	-2.685

Polar
3z²-r²	-5.369
x²-y²	2.210
xy	-1.286
xz	0.000
yz	0.000

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

	x	y	z
x	2.974	1.015	0.000
y	1.015	8.809	0.000
z	0.000	0.000	6.711

<r²> (average value of r²) Å²

<r²>	390.244
(<r²>)^1/2	19.755

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)