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 BLYP/6-311G**

	hartrees
Energy at 0K	-751.516274
Energy at 298.15K
HF Energy	-751.516274
Nuclear repulsion energy	555.319020

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1728	1721	0.00
2	A_g	1343	1338	0.00
3	A_g	1234	1229	0.00
4	A_g	1122	1117	0.00
5	A_g	681	679	0.00
6	A_g	563	561	0.00
7	A_g	365	363	0.00
8	A_g	340	338	0.00
9	A_g	217	216	0.00
10	A_u	507	505	0.67
11	A_u	326	324	2.91
12	A_u	104	104	0.02
13	A_u	12i	12i	0.09
14	B_g	590	588	0.00
15	B_g	438	437	0.00
16	B_g	166	166	0.00
17	B_u	1682	1675	361.10
18	B_u	1251	1246	424.50
19	B_u	1135	1131	234.83
20	B_u	910	906	291.22
21	B_u	592	590	2.06
22	B_u	474	472	2.84
23	B_u	283	282	4.26
24	B_u	136	136	0.75

Unscaled Zero Point Vibrational Energy (zpe) 8087.1 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 8055.6 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/6-311G**

A	B	C
0.07987	0.02727	0.02033

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.153	1.874
C2	0.464	0.560
C3	-0.464	-0.560
C4	-0.153	-1.874
F5	1.083	2.832
F6	-1.083	2.372
F7	1.791	0.234
F8	-1.791	-0.234
F9	1.083	-2.372
F10	-1.083	-2.832

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3507	2.5112	3.7611	1.3349	1.3329	2.3178	2.8685	4.3473	4.8660
C2	1.3507		1.4546	2.5112	2.3549	2.3832	1.3664	2.3913	2.9969	3.7282
C3	2.5112	1.4546		1.3507	3.7282	2.9969	2.3913	1.3664	2.3832	2.3549
C4	3.7611	2.5112	1.3507		4.8660	4.3473	2.8685	2.3178	1.3329	1.3349
F5	1.3349	2.3549	3.7282	4.8660		2.2143	2.6924	4.2030	5.2045	6.0642
F6	1.3329	2.3832	2.9969	4.3473	2.2143		3.5823	2.7014	5.2159	5.2045
F7	2.3178	1.3664	2.3913	2.8685	2.6924	3.5823		3.6132	2.7014	4.2030
F8	2.8685	2.3913	1.3664	2.3178	4.2030	2.7014	3.6132		3.5823	2.6924
F9	4.3473	2.9969	2.3832	1.3329	5.2045	5.2159	2.7014	3.5823		2.2143
F10	4.8660	3.7282	2.3549	1.3349	6.0642	5.2045	4.2030	2.6924	2.2143

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.022	C1	C2	F7	117.090
C2	C1	F5	122.538	C2	C1	F6	125.257
C2	C3	C4	127.022	C2	C3	F8	115.888
C3	C2	F7	115.888	C3	C4	F9	125.257
C3	C4	F10	122.538	C4	C3	F8	117.090
F5	C1	F6	112.205	F9	C4	F10	112.205

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.408
2	C	0.059
3	C	0.059
4	C	0.408
5	F	-0.142
6	F	-0.136
7	F	-0.188
8	F	-0.188
9	F	-0.136
10	F	-0.142

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	-55.313	-0.239	0.000
y	-0.239	-52.755	0.000
z	0.000	0.000	-49.581

Traceless
	x	y	z
x	-4.146	-0.239	0.000
y	-0.239	-0.308	0.000
z	0.000	0.000	4.453

Polar
3z²-r²	8.907
x²-y²	-2.559
xy	-0.239
xz	0.000
yz	0.000

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

	x	y	z
x	6.592	0.055	0.000
y	0.055	12.851	0.000
z	0.000	0.000	3.476

<r²> (average value of r²) Å²

<r²>	428.261
(<r²>)^1/2	20.694

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-751.517103
Energy at 298.15K	-751.517946
HF Energy	-751.517103
Nuclear repulsion energy	558.665525

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1734	1727	62.18
2	A	1306	1300	7.97
3	A	1244	1239	157.15
4	A	1071	1067	291.23
5	A	680	678	0.18
6	A	621	618	0.58
7	A	506	504	0.00
8	A	450	448	0.06
9	A	364	363	0.62
10	A	251	250	0.48
11	A	171	171	0.44
12	A	95	94	0.19
13	A	44	44	0.00
14	B	1703	1696	285.15
15	B	1241	1237	266.35
16	B	1114	1109	105.21
17	B	927	923	206.88
18	B	595	593	3.09
19	B	577	575	1.75
20	B	529	527	4.52
21	B	400	398	3.03
22	B	284	283	3.99
23	B	199	198	2.45
24	B	100	100	0.34

Unscaled Zero Point Vibrational Energy (zpe) 8101.5 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 8069.9 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/6-311G**

A	B	C
0.06376	0.03044	0.02387

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.189	1.579	-0.374
C2	0.149	0.710	0.595
C3	-0.149	-0.710	0.595
C4	0.189	-1.579	-0.374
F5	0.149	2.867	-0.373
F6	-0.876	1.243	-1.469
F7	0.809	1.198	1.695
F8	-0.809	-1.198	1.695
F9	0.876	-1.243	-1.469
F10	-0.149	-2.867	-0.373

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3451	2.4870	3.1812	1.3308	1.3354	2.3289	3.5185	3.2092	4.4461
C2	1.3451		1.4517	2.4870	2.3634	2.3655	1.3722	2.4017	2.9340	3.7176
C3	2.4870	1.4517		1.3451	3.7176	2.9340	2.4017	1.3722	2.3655	2.3634
C4	3.1812	2.4870	1.3451		4.4461	3.2092	3.5185	2.3289	1.3354	1.3308
F5	1.3308	2.3634	3.7176	4.4461		2.2108	2.7377	4.6596	4.3153	5.7409
F6	1.3354	2.3655	2.9340	3.2092	2.2108		3.5851	3.9971	3.0410	4.3153
F7	2.3289	1.3722	2.4017	3.5185	2.7377	3.5851		2.8908	3.9971	4.6596
F8	3.5185	2.4017	1.3722	2.3289	4.6596	3.9971	2.8908		3.5851	2.7377
F9	3.2092	2.9340	2.3655	1.3354	4.3153	3.0410	3.9971	3.5851		2.2108
F10	4.4461	3.7176	2.3634	1.3308	5.7409	4.3153	4.6596	2.7377	2.2108

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.514	C1	C2	F7	117.975
C2	C1	F5	124.065	C2	C1	F6	123.885
C2	C3	C4	125.514	C2	C3	F8	116.500
C3	C2	F7	116.500	C3	C4	F9	123.885
C3	C4	F10	124.065	C4	C3	F8	117.975
F5	C1	F6	112.031	F9	C4	F10	112.031

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.379
2	C	0.087
3	C	0.087
4	C	0.379
5	F	-0.134
6	F	-0.142
7	F	-0.190
8	F	-0.190
9	F	-0.142
10	F	-0.134

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	-0.925	0.925
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.930	-1.329	0.000
y	-1.329	-52.801	0.000
z	0.000	0.000	-54.353

Traceless
	x	y	z
x	2.647	-1.329	0.000
y	-1.329	-0.160	0.000
z	0.000	0.000	-2.488

Polar
3z²-r²	-4.975
x²-y²	1.871
xy	-1.329
xz	0.000
yz	0.000

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

	x	y	z
x	4.451	-0.058	0.000
y	-0.058	9.866	0.000
z	0.000	0.000	7.116

<r²> (average value of r²) Å²

<r²>	396.206
(<r²>)^1/2	19.905

All results from a given calculation for C₄F₆ (perfluorobutadiene)

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)