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/cc-pVTZ

	hartrees
Energy at 0K	-751.381775
Energy at 298.15K
HF Energy	-751.381775
Nuclear repulsion energy	563.457489

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1836	1765	0.00
2	A_g	1435	1380	0.00
3	A_g	1337	1285	0.00
4	A_g	1199	1153	0.00
5	A_g	726	698	0.00
6	A_g	593	570	0.00
7	A_g	380	366	0.00
8	A_g	355	342	0.00
9	A_g	220	212	0.00
10	A_u	570	548	1.73
11	A_u	346	333	2.78
12	A_u	109	105	0.03
13	A_u	18i	17i	0.11
14	B_g	646	621	0.00
15	B_g	474	456	0.00
16	B_g	178	171	0.00
17	B_u	1781	1713	412.66
18	B_u	1357	1305	436.00
19	B_u	1231	1183	279.51
20	B_u	972	934	296.10
21	B_u	627	602	4.16
22	B_u	500	481	2.88
23	B_u	291	280	4.22
24	B_u	135	130	0.57

Unscaled Zero Point Vibrational Energy (zpe) 8638.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8307.0 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/cc-pVTZ

A	B	C
0.08265	0.02793	0.02087

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.151	1.854
C2	0.463	0.556
C3	-0.463	-0.556
C4	-0.151	-1.854
F5	1.063	2.797
F6	-1.063	2.343
F7	1.763	0.237
F8	-1.763	-0.237
F9	1.063	-2.343
F10	-1.063	-2.797

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3352	2.4876	3.7213	1.3111	1.3087	2.2835	2.8350	4.2956	4.8075
C2	1.3352		1.4470	2.4876	2.3199	2.3496	1.3388	2.3627	2.9608	3.6840
C3	2.4876	1.4470		1.3352	3.6840	2.9608	2.3627	1.3388	2.3496	2.3199
C4	3.7213	2.4876	1.3352		4.8075	4.2956	2.8350	2.2835	1.3087	1.3111
F5	1.3111	2.3199	3.6840	4.8075		2.1731	2.6545	4.1458	5.1405	5.9844
F6	1.3087	2.3496	2.9608	4.2956	2.1731		3.5244	2.6734	5.1459	5.1405
F7	2.2835	1.3388	2.3627	2.8350	2.6545	3.5244		3.5575	2.6734	4.1458
F8	2.8350	2.3627	1.3388	2.2835	4.1458	2.6734	3.5575		3.5244	2.6545
F9	4.2956	2.9608	2.3496	1.3087	5.1405	5.1459	2.6734	3.5244		2.1731
F10	4.8075	3.6840	2.3199	1.3111	5.9844	5.1405	4.1458	2.6545	2.1731

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.745	C1	C2	F7	117.294
C2	C1	F5	122.482	C2	C1	F6	125.422
C2	C3	C4	126.745	C2	C3	F8	115.961
C3	C2	F7	115.961	C3	C4	F9	125.422
C3	C4	F10	122.482	C4	C3	F8	117.294
F5	C1	F6	112.095	F9	C4	F10	112.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.320
2	C	0.032
3	C	0.032
4	C	0.320
5	F	-0.110
6	F	-0.101
7	F	-0.141
8	F	-0.141
9	F	-0.101
10	F	-0.110

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	-54.703	-0.264	0.000
y	-0.264	-51.962	0.000
z	0.000	0.000	-49.143

Traceless
	x	y	z
x	-4.150	-0.264	0.000
y	-0.264	-0.039	0.000
z	0.000	0.000	4.189

Polar
3z²-r²	8.378
x²-y²	-2.741
xy	-0.264
xz	0.000
yz	0.000

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

	x	y	z
x	6.804	-0.002	0.000
y	-0.002	12.679	0.000
z	0.000	0.000	4.136

<r²> (average value of r²) Å²

<r²>	417.539
(<r²>)^1/2	20.434

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-751.384047
Energy at 298.15K	-751.385244
HF Energy	-751.384047
Nuclear repulsion energy	566.326635

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1839	1768	68.88
2	A	1396	1342	5.39
3	A	1347	1295	187.51
4	A	1155	1110	286.25
5	A	725	697	0.20
6	A	670	644	0.83
7	A	543	522	0.00
8	A	477	458	0.13
9	A	381	367	0.68
10	A	261	251	0.35
11	A	182	175	0.37
12	A	95	91	0.15
13	A	43	41	0.00
14	B	1808	1738	301.50
15	B	1349	1297	284.52
16	B	1206	1160	119.98
17	B	992	954	202.11
18	B	639	614	1.92
19	B	629	605	6.91
20	B	566	544	3.25
21	B	427	411	3.03
22	B	298	286	4.05
23	B	207	199	2.24
24	B	107	103	0.26

Unscaled Zero Point Vibrational Energy (zpe) 8669.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8336.3 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/cc-pVTZ

A	B	C
0.06589	0.03083	0.02464

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.184	1.570	-0.367
C2	0.158	0.705	0.583
C3	-0.158	-0.705	0.583
C4	0.184	-1.570	-0.367
F5	0.158	2.832	-0.363
F6	-0.887	1.257	-1.427
F7	0.844	1.165	1.645
F8	-0.844	-1.165	1.645
F9	0.887	-1.257	-1.427
F10	-0.158	-2.832	-0.363

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3299	2.4658	3.1623	1.3074	1.3103	2.2956	3.4592	3.2041	4.4025
C2	1.3299		1.4450	2.4658	2.3279	2.3322	1.3452	2.3726	2.9019	3.6749
C3	2.4658	1.4450		1.3299	3.6749	2.9019	2.3726	1.3452	2.3322	2.3279
C4	3.1623	2.4658	1.3299		4.4025	3.2041	3.4592	2.2956	1.3103	1.3074
F5	1.3074	2.3279	3.6749	4.4025		2.1697	2.6983	4.5839	4.2877	5.6730
F6	1.3103	2.3322	2.9019	3.2041	2.1697		3.5277	3.9126	3.0770	4.2877
F7	2.2956	1.3452	2.3726	3.4592	2.6983	3.5277		2.8766	3.9126	4.5839
F8	3.4592	2.3726	1.3452	2.2956	4.5839	3.9126	2.8766		3.5277	2.6983
F9	3.2041	2.9019	2.3322	1.3103	4.2877	3.0770	3.9126	3.5277		2.1697
F10	4.4025	3.6749	2.3279	1.3074	5.6730	4.2877	4.5839	2.6983	2.1697

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.341	C1	C2	F7	118.210
C2	C1	F5	123.930	C2	C1	F6	124.093
C2	C3	C4	125.341	C2	C3	F8	116.445
C3	C2	F7	116.445	C3	C4	F9	124.093
C3	C4	F10	123.930	C4	C3	F8	118.210
F5	C1	F6	111.970	F9	C4	F10	111.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.324
2	C	0.040
3	C	0.040
4	C	0.324
5	F	-0.105
6	F	-0.107
7	F	-0.151
8	F	-0.151
9	F	-0.107
10	F	-0.105

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	-0.947	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.628	-1.417	0.000
y	-1.417	-52.059	0.000
z	0.000	0.000	-53.568

Traceless
	x	y	z
x	2.186	-1.417	0.000
y	-1.417	0.038	0.000
z	0.000	0.000	-2.224

Polar
3z²-r²	-4.448
x²-y²	1.432
xy	-1.417
xz	0.000
yz	0.000

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

	x	y	z
x	5.044	-0.080	0.000
y	-0.080	9.737	0.000
z	0.000	0.000	7.306

<r²> (average value of r²) Å²

<r²>	386.919
(<r²>)^1/2	19.670

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)