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 B3LYP/6-31G**

	hartrees
Energy at 0K	-751.358946
Energy at 298.15K	-751.359942
HF Energy	-751.358946
Nuclear repulsion energy	560.809470

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1844	1771	0.00
2	A_g	1442	1385	0.00
3	A_g	1346	1293	0.00
4	A_g	1201	1154	0.00
5	A_g	719	691	0.00
6	A_g	585	562	0.00
7	A_g	377	363	0.00
8	A_g	349	335	0.00
9	A_g	221	212	0.00
10	A_u	518	498	1.81
11	A_u	337	324	4.09
12	A_u	108	104	0.06
13	A_u	11	11	0.10
14	B_g	579	556	0.00
15	B_g	458	440	0.00
16	B_g	176	169	0.00
17	B_u	1792	1722	367.70
18	B_u	1369	1315	385.49
19	B_u	1231	1183	272.79
20	B_u	967	929	273.41
21	B_u	617	593	3.12
22	B_u	489	470	2.69
23	B_u	286	275	4.81
24	B_u	138	133	0.80

Unscaled Zero Point Vibrational Energy (zpe) 8578.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 8242.5 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/6-31G**

A	B	C
0.08136	0.02783	0.02074

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.155	1.858
C2	0.467	0.556
C3	-0.467	-0.556
C4	-0.155	-1.858
F5	1.073	2.808
F6	-1.073	2.340
F7	1.775	0.226
F8	-1.775	-0.226
F9	1.073	-2.340
F10	-1.073	-2.808

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3392	2.4925	3.7291	1.3209	1.3191	2.2996	2.8399	4.2974	4.8250
C2	1.3392		1.4513	2.4925	2.3326	2.3568	1.3489	2.3735	2.9586	3.6993
C3	2.4925	1.4513		1.3392	3.6993	2.9586	2.3735	1.3489	2.3568	2.3326
C4	3.7291	2.4925	1.3392		4.8250	4.2974	2.8399	2.2996	1.3191	1.3209
F5	1.3209	2.3326	3.6993	4.8250		2.1961	2.6762	4.1606	5.1483	6.0121
F6	1.3191	2.3568	2.9586	4.2974	2.1961		3.5467	2.6599	5.1487	5.1483
F7	2.2996	1.3489	2.3735	2.8399	2.6762	3.5467		3.5777	2.6599	4.1606
F8	2.8399	2.3735	1.3489	2.2996	4.1606	2.6599	3.5777		3.5467	2.6762
F9	4.2974	2.9586	2.3568	1.3191	5.1483	5.1487	2.6599	3.5467		2.1961
F10	4.8250	3.6993	2.3326	1.3209	6.0121	5.1483	4.1606	2.6762	2.1961

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.514	C1	C2	F7	117.624
C2	C1	F5	122.532	C2	C1	F6	124.893
C2	C3	C4	126.514	C2	C3	F8	115.861
C3	C2	F7	115.861	C3	C4	F9	124.893
C3	C4	F10	122.532	C4	C3	F8	117.624
F5	C1	F6	112.575	F9	C4	F10	112.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.506
2	C	0.214
3	C	0.214
4	C	0.506
5	F	-0.225
6	F	-0.220
7	F	-0.275
8	F	-0.275
9	F	-0.220
10	F	-0.225

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	-53.625	-0.226	0.000
y	-0.226	-51.225	0.000
z	0.000	0.000	-48.251

Traceless
	x	y	z
x	-3.887	-0.226	0.000
y	-0.226	-0.288	0.000
z	0.000	0.000	4.175

Polar
3z²-r²	8.349
x²-y²	-2.400
xy	-0.226
xz	0.000
yz	0.000

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

	x	y	z
x	6.075	-0.098	0.000
y	-0.098	12.092	0.000
z	0.000	0.000	3.287

<r²> (average value of r²) Å²

<r²>	419.457
(<r²>)^1/2	20.481

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-751.358818
Energy at 298.15K	-751.359865
HF Energy	-751.358818
Nuclear repulsion energy	565.597795

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1836	1764	59.13
2	A	1408	1353	4.51
3	A	1361	1308	189.95
4	A	1157	1112	265.83
5	A	716	688	0.21
6	A	620	596	1.20
7	A	516	496	0.01
8	A	465	446	0.07
9	A	375	361	0.72
10	A	255	245	0.43
11	A	187	179	0.35
12	A	102	98	0.21
13	A	59	56	0.00
14	B	1818	1747	259.29
15	B	1361	1308	245.29
16	B	1223	1175	80.28
17	B	988	949	182.03
18	B	618	594	4.14
19	B	584	561	0.55
20	B	544	522	5.10
21	B	400	384	3.36
22	B	295	283	3.76
23	B	206	198	3.27
24	B	107	102	0.36

Unscaled Zero Point Vibrational Energy (zpe) 8599.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 8262.2 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/6-31G**

A	B	C
0.06495	0.03206	0.02396

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.171	1.576	-0.374
C2	0.160	0.712	0.590
C3	-0.160	-0.712	0.590
C4	0.171	-1.576	-0.374
F5	0.149	2.853	-0.349
F6	-0.816	1.237	-1.471
F7	0.816	1.167	1.677
F8	-0.816	-1.167	1.677
F9	0.816	-1.237	-1.471
F10	-0.149	-2.853	-0.349

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3365	2.4827	3.1715	1.3160	1.3174	2.3129	3.4854	3.1773	4.4292
C2	1.3365		1.4589	2.4827	2.3378	2.3403	1.3491	2.3801	2.9111	3.6987
C3	2.4827	1.4589		1.3365	3.6987	2.9111	2.3801	1.3491	2.3403	2.3378
C4	3.1715	2.4827	1.3365		4.4292	3.1773	3.4854	2.3129	1.3174	1.3160
F5	1.3160	2.3378	3.6987	4.4292		2.1912	2.7189	4.6036	4.2930	5.7130
F6	1.3174	2.3403	2.9111	3.1773	2.1912		3.5471	3.9611	2.9641	4.2930
F7	2.3129	1.3491	2.3801	3.4854	2.7189	3.5471		2.8480	3.9611	4.6036
F8	3.4854	2.3801	1.3491	2.3129	4.6036	3.9611	2.8480		3.5471	2.7189
F9	3.1773	2.9111	2.3403	1.3174	4.2930	2.9641	3.9611	3.5471		2.1912
F10	4.4292	3.6987	2.3378	1.3160	5.7130	4.2930	4.6036	2.7189	2.1912

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.221	C1	C2	F7	118.907
C2	C1	F5	123.610	C2	C1	F6	123.728
C2	C3	C4	125.221	C2	C3	F8	115.851
C3	C2	F7	115.851	C3	C4	F9	123.728
C3	C4	F10	123.610	C4	C3	F8	118.907
F5	C1	F6	112.628	F9	C4	F10	112.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.498
2	C	0.218
3	C	0.218
4	C	0.498
5	F	-0.219
6	F	-0.224
7	F	-0.272
8	F	-0.272
9	F	-0.224
10	F	-0.219

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	-0.873	0.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.163	-1.113	0.000
y	-1.113	-51.500	0.000
z	0.000	0.000	-52.969

Traceless
	x	y	z
x	3.072	-1.113	0.000
y	-1.113	-0.434	0.000
z	0.000	0.000	-2.638

Polar
3z²-r²	-5.275
x²-y²	2.337
xy	-1.113
xz	0.000
yz	0.000

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

	x	y	z
x	3.957	-0.145	0.000
y	-0.145	9.170	0.000
z	0.000	0.000	6.897

<r²> (average value of r²) Å²

<r²>	386.839
(<r²>)^1/2	19.668

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/6-31G**

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/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)