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 B3PW91/6-31G**

	hartrees
Energy at 0K	-751.084073
Energy at 298.15K
HF Energy	-751.084073
Nuclear repulsion energy	561.983791

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1856	1779	0.00
2	A_g	1459	1399	0.00
3	A_g	1366	1309	0.00
4	A_g	1214	1163	0.00
5	A_g	726	695	0.00
6	A_g	588	563	0.00
7	A_g	379	363	0.00
8	A_g	350	335	0.00
9	A_g	219	209	0.00
10	A_u	525	503	2.02
11	A_u	340	326	3.66
12	A_u	108	104	0.04
13	A_u	10i	10i	0.11
14	B_g	581	557	0.00
15	B_g	464	445	0.00
16	B_g	177	169	0.00
17	B_u	1803	1728	378.74
18	B_u	1389	1331	396.69
19	B_u	1249	1197	276.96
20	B_u	976	936	272.25
21	B_u	621	595	3.43
22	B_u	492	472	2.78
23	B_u	285	273	4.63
24	B_u	136	130	0.70

Unscaled Zero Point Vibrational Energy (zpe) 8644.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 8285.3 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 B3PW91/6-31G**

A	B	C
0.08185	0.02790	0.02081

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.154	1.857
C2	0.466	0.555
C3	-0.466	-0.555
C4	-0.154	-1.857
F5	1.069	2.803
F6	-1.069	2.339
F7	1.769	0.229
F8	-1.769	-0.229
F9	1.069	-2.339
F10	-1.069	-2.803

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3391	2.4904	3.7270	1.3165	1.3145	2.2940	2.8371	4.2950	4.8179
C2	1.3391		1.4493	2.4904	2.3275	2.3538	1.3436	2.3687	2.9563	3.6923
C3	2.4904	1.4493		1.3391	3.6923	2.9563	2.3687	1.3436	2.3538	2.3275
C4	3.7270	2.4904	1.3391		4.8179	4.2950	2.8371	2.2940	1.3145	1.3165
F5	1.3165	2.3275	3.6923	4.8179		2.1886	2.6676	4.1533	5.1420	6.0000
F6	1.3145	2.3538	2.9563	4.2950	2.1886		3.5372	2.6615	5.1439	5.1420
F7	2.2940	1.3436	2.3687	2.8371	2.6676	3.5372		3.5682	2.6615	4.1533
F8	2.8371	2.3687	1.3436	2.2940	4.1533	2.6615	3.5682		3.5372	2.6676
F9	4.2950	2.9563	2.3538	1.3145	5.1420	5.1439	2.6615	3.5372		2.1886
F10	4.8179	3.6923	2.3275	1.3165	6.0000	5.1420	4.1533	2.6676	2.1886

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.495	C1	C2	F7	117.539
C2	C1	F5	122.429	C2	C1	F6	124.994
C2	C3	C4	126.495	C2	C3	F8	115.966
C3	C2	F7	115.966	C3	C4	F9	124.994
C3	C4	F10	122.429	C4	C3	F8	117.539
F5	C1	F6	112.577	F9	C4	F10	112.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.523
2	C	0.198
3	C	0.198
4	C	0.523
5	F	-0.227
6	F	-0.221
7	F	-0.274
8	F	-0.274
9	F	-0.221
10	F	-0.227

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	-53.355	-0.252	0.000
y	-0.252	-50.829	0.000
z	0.000	0.000	-48.269

Traceless
	x	y	z
x	-3.806	-0.252	0.000
y	-0.252	-0.018	0.000
z	0.000	0.000	3.823

Polar
3z²-r²	7.647
x²-y²	-2.525
xy	-0.252
xz	0.000
yz	0.000

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

	x	y	z
x	6.053	-0.095	0.000
y	-0.095	12.069	0.000
z	0.000	0.000	3.316

<r²> (average value of r²) Å²

<r²>	418.073
(<r²>)^1/2	20.447

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-751.084444
Energy at 298.15K	-751.085494
HF Energy	-751.084444
Nuclear repulsion energy	566.204717

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1851	1774	62.34
2	A	1424	1365	3.94
3	A	1379	1322	194.33
4	A	1171	1122	264.65
5	A	723	693	0.22
6	A	627	601	1.11
7	A	525	503	0.00
8	A	469	449	0.10
9	A	377	362	0.67
10	A	252	242	0.42
11	A	182	174	0.35
12	A	96	92	0.20
13	A	51	48	0.00
14	B	1829	1753	270.51
15	B	1381	1323	257.91
16	B	1236	1184	91.81
17	B	997	955	183.81
18	B	623	597	4.56
19	B	590	566	0.97
20	B	551	528	4.96
21	B	408	391	3.15
22	B	294	281	3.67
23	B	204	196	2.89
24	B	105	101	0.31

Unscaled Zero Point Vibrational Energy (zpe) 8671.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 8311.0 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 B3PW91/6-31G**

A	B	C
0.06525	0.03175	0.02423

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.168	1.579	-0.373
C2	0.165	0.709	0.586
C3	-0.165	-0.709	0.586
C4	0.168	-1.579	-0.373
F5	0.163	2.848	-0.348
F6	-0.827	1.250	-1.461
F7	0.827	1.157	1.667
F8	-0.827	-1.157	1.667
F9	0.827	-1.250	-1.461
F10	-0.163	-2.848	-0.348

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3361	2.4803	3.1751	1.3125	1.3137	2.3087	3.4753	3.1899	4.4270
C2	1.3361		1.4559	2.4803	2.3342	2.3375	1.3451	2.3738	2.9094	3.6925
C3	2.4803	1.4559		1.3361	3.6925	2.9094	2.3738	1.3451	2.3375	2.3342
C4	3.1751	2.4803	1.3361		4.4270	3.1899	3.4753	2.3087	1.3137	1.3125
F5	1.3125	2.3342	3.6925	4.4270		2.1846	2.7139	4.5916	4.2983	5.7060
F6	1.3137	2.3375	2.9094	3.1899	2.1846		3.5397	3.9470	2.9975	4.2983
F7	2.3087	1.3451	2.3738	3.4753	2.7139	3.5397		2.8439	3.9470	4.5916
F8	3.4753	2.3738	1.3451	2.3087	4.5916	3.9470	2.8439		3.5397	2.7139
F9	3.1899	2.9094	2.3375	1.3137	4.2983	2.9975	3.9470	3.5397		2.1846
F10	4.4270	3.6925	2.3342	1.3125	5.7060	4.2983	4.5916	2.7139	2.1846

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.279	C1	C2	F7	118.876
C2	C1	F5	123.598	C2	C1	F6	123.797
C2	C3	C4	125.279	C2	C3	F8	115.820
C3	C2	F7	115.820	C3	C4	F9	123.797
C3	C4	F10	123.598	C4	C3	F8	118.876
F5	C1	F6	112.575	F9	C4	F10	112.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.515
2	C	0.201
3	C	0.201
4	C	0.515
5	F	-0.220
6	F	-0.225
7	F	-0.271
8	F	-0.271
9	F	-0.225
10	F	-0.220

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	-0.914	0.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.275	-1.172	0.000
y	-1.172	-51.112	0.000
z	0.000	0.000	-52.604

Traceless
	x	y	z
x	2.583	-1.172	0.000
y	-1.172	-0.173	0.000
z	0.000	0.000	-2.411

Polar
3z²-r²	-4.822
x²-y²	1.837
xy	-1.172
xz	0.000
yz	0.000

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

	x	y	z
x	4.074	-0.143	0.000
y	-0.143	9.112	0.000
z	0.000	0.000	6.813

<r²> (average value of r²) Å²

<r²>	385.796
(<r²>)^1/2	19.642

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)