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/STO-3G

	hartrees
Energy at 0K	-740.599926
Energy at 298.15K	-740.599509
HF Energy	-740.599926
Nuclear repulsion energy	538.493458

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1645	1522	0.00
2	A_g	1408	1303	0.00
3	A_g	1318	1220	0.00
4	A_g	1156	1069	0.00
5	A_g	679	628	0.00
6	A_g	526	487	0.00
7	A_g	346	320	0.00
8	A_g	303	281	0.00
9	A_g	166	153	0.00
10	A_u	382	354	0.06
11	A_u	289	267	0.04
12	A_u	91	85	0.10
13	A_u	28	26	0.03
14	B_g	465	430	0.00
15	B_g	374	346	0.00
16	B_g	148	137	0.00
17	B_u	1627	1506	170.43
18	B_u	1370	1268	88.77
19	B_u	1252	1158	104.14
20	B_u	918	849	72.25
21	B_u	564	522	2.79
22	B_u	426	395	0.83
23	B_u	240	222	0.81
24	B_u	98	90	0.11

Unscaled Zero Point Vibrational Energy (zpe) 7909.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7318.0 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/STO-3G

A	B	C
0.07370	0.02612	0.01928

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.181	1.914
C2	0.519	0.549
C3	-0.519	-0.549
C4	-0.181	-1.914
F5	1.124	2.934
F6	-1.124	2.384
F7	1.861	0.166
F8	-1.861	-0.166
F9	1.124	-2.384
F10	-1.124	-2.934

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.4056	2.5607	3.8447	1.3891	1.3878	2.4239	2.9151	4.4001	5.0204
C2	1.4056		1.5114	2.5607	2.4602	2.4631	1.3957	2.4852	2.9953	3.8513
C3	2.5607	1.5114		1.4056	3.8513	2.9953	2.4852	1.3957	2.4631	2.4602
C4	3.8447	2.5607	1.4056		5.0204	4.4001	2.9151	2.4239	1.3878	1.3891
F5	1.3891	2.4602	3.8513	5.0204		2.3148	2.8640	4.3038	5.3180	6.2838
F6	1.3878	2.4631	2.9953	4.4001	2.3148		3.7190	2.6547	5.2719	5.3180
F7	2.4239	1.3957	2.4852	2.9151	2.8640	3.7190		3.7369	2.6547	4.3038
F8	2.9151	2.4852	1.3957	2.4239	4.3038	2.6547	3.7369		3.7190	2.8640
F9	4.4001	2.9953	2.4631	1.3878	5.3180	5.2719	2.6547	3.7190		2.3148
F10	5.0204	3.8513	2.4602	1.3891	6.2838	5.3180	4.3038	2.8640	2.3148

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.731	C1	C2	F7	119.827
C2	C1	F5	123.354	C2	C1	F6	123.709
C2	C3	C4	122.731	C2	C3	F8	117.442
C3	C2	F7	117.442	C3	C4	F9	123.709
C3	C4	F10	123.354	C4	C3	F8	119.827
F5	C1	F6	112.937	F9	C4	F10	112.937

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.104
2	C	0.006
3	C	0.006
4	C	0.104
5	F	-0.034
6	F	-0.032
7	F	-0.044
8	F	-0.044
9	F	-0.032
10	F	-0.034

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	-45.287	-0.058	0.000
y	-0.058	-42.721	0.000
z	0.000	0.000	-43.724

Traceless
	x	y	z
x	-2.064	-0.058	0.000
y	-0.058	1.785	0.000
z	0.000	0.000	0.280

Polar
3z²-r²	0.560
x²-y²	-2.566
xy	-0.058
xz	0.000
yz	0.000

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

	x	y	z
x	5.178	0.073	0.000
y	0.073	11.175	0.000
z	0.000	0.000	0.891

<r²> (average value of r²) Å²

<r²>	444.219
(<r²>)^1/2	21.077

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-740.598091
Energy at 298.15K	-740.597802
HF Energy	-740.598091
Nuclear repulsion energy	545.183496

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1623	1502	17.56
2	A	1383	1280	2.13
3	A	1316	1217	112.02
4	A	1115	1032	42.52
5	A	668	618	0.02
6	A	496	459	1.04
7	A	428	396	0.16
8	A	378	350	0.15
9	A	338	313	0.63
10	A	221	205	0.19
11	A	171	159	0.07
12	A	106	98	0.00
13	A	49	45	0.00
14	B	1641	1519	123.40
15	B	1377	1274	65.18
16	B	1263	1168	17.18
17	B	945	874	49.64
18	B	565	523	3.32
19	B	521	482	0.05
20	B	409	379	2.10
21	B	335	310	0.19
22	B	267	247	0.39
23	B	172	159	0.68
24	B	95	88	0.23

Unscaled Zero Point Vibrational Energy (zpe) 7942.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7348.4 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 BLYP/STO-3G

A	B	C
0.05880	0.03148	0.02172

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.057	1.570	-0.425
C2	0.180	0.735	0.697
C3	-0.180	-0.735	0.697
C4	-0.057	-1.570	-0.425
F5	0.450	2.902	-0.438
F6	-0.450	1.148	-1.646
F7	0.648	1.266	1.902
F8	-0.648	-1.266	1.902
F9	0.450	-1.148	-1.646
F10	-0.450	-2.902	-0.438

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.4039	2.5746	3.1429	1.3887	1.3882	2.4199	3.7363	3.0062	4.5014
C2	1.4039		1.5132	2.5746	2.4616	2.4609	1.3982	2.4787	3.0180	3.8620
C3	2.5746	1.5132		1.4039	3.8620	3.0180	2.4787	1.3982	2.4609	2.4616
C4	3.1429	2.5746	1.4039		4.5014	3.0062	3.7363	2.4199	1.3882	1.3887
F5	1.3887	2.4616	3.8620	4.5014		2.3121	2.8624	4.9055	4.2267	5.8740
F6	1.3882	2.4609	3.0180	3.0062	2.3121		3.7161	4.2964	2.4670	4.2267
F7	2.4199	1.3982	2.4787	3.7363	2.8624	3.7161		2.8455	4.2964	4.9055
F8	3.7363	2.4787	1.3982	2.4199	4.9055	4.2964	2.8455		3.7161	2.8624
F9	3.0062	3.0180	2.4609	1.3882	4.2267	2.4670	4.2964	3.7161		2.3121
F10	4.5014	3.8620	2.4616	1.3887	5.8740	4.2267	4.9055	2.8624	2.3121

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.874	C1	C2	F7	119.453
C2	C1	F5	123.636	C2	C1	F6	123.621
C2	C3	C4	123.874	C2	C3	F8	116.670
C3	C2	F7	116.670	C3	C4	F9	123.621
C3	C4	F10	123.636	C4	C3	F8	119.453
F5	C1	F6	112.735	F9	C4	F10	112.735

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.106
2	C	0.004
3	C	0.004
4	C	0.106
5	F	-0.033
6	F	-0.033
7	F	-0.043
8	F	-0.043
9	F	-0.033
10	F	-0.033

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	-0.648	0.648
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.923	-0.331	0.000
y	-0.331	-43.687	0.000
z	0.000	0.000	-44.900

Traceless
	x	y	z
x	0.371	-0.331	0.000
y	-0.331	0.725	0.000
z	0.000	0.000	-1.095

Polar
3z²-r²	-2.191
x²-y²	-0.236
xy	-0.331
xz	0.000
yz	0.000

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

	x	y	z
x	1.527	0.907	0.000
y	0.907	8.261	0.000
z	0.000	0.000	6.034

<r²> (average value of r²) Å²

<r²>	408.519
(<r²>)^1/2	20.212

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)