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 HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-750.813055
Energy at 298.15K	-750.814217
HF Energy	-750.813055
Nuclear repulsion energy	561.802156

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1864	1794	0.00
2	A_g	1450	1395	0.00
3	A_g	1336	1285	0.00
4	A_g	1191	1146	0.00
5	A_g	721	694	0.00
6	A_g	587	565	0.00
7	A_g	380	365	0.00
8	A_g	351	338	0.00
9	A_g	215	207	0.00
10	A_u	579	557	2.11
11	A_u	344	331	3.32
12	A_u	110	106	0.06
13	A_u	18	17	0.14
14	B_g	650	625	0.00
15	B_g	471	453	0.00
16	B_g	180	173	0.00
17	B_u	1807	1739	401.48
18	B_u	1352	1301	448.56
19	B_u	1225	1179	279.45
20	B_u	965	928	300.23
21	B_u	620	597	4.75
22	B_u	492	473	3.72
23	B_u	287	276	4.56
24	B_u	132	127	0.57

Unscaled Zero Point Vibrational Energy (zpe) 8662.7 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 8335.3 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.08217	0.02777	0.02075

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.151	1.859
C2	0.463	0.557
C3	-0.463	-0.557
C4	-0.151	-1.859
F5	1.066	2.804
F6	-1.066	2.352
F7	1.767	0.236
F8	-1.767	-0.236
F9	1.066	-2.352
F10	-1.066	-2.804

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3388	2.4932	3.7308	1.3157	1.3135	2.2906	2.8403	4.3095	4.8199
C2	1.3388		1.4485	2.4932	2.3269	2.3579	1.3432	2.3664	2.9711	3.6930
C3	2.4932	1.4485		1.3388	3.6930	2.9711	2.3664	1.3432	2.3579	2.3269
C4	3.7308	2.4932	1.3388		4.8199	4.3095	2.8403	2.2906	1.3135	1.3157
F5	1.3157	2.3269	3.6930	4.8199		2.1804	2.6625	4.1557	5.1563	6.0006
F6	1.3135	2.3579	2.9711	4.3095	2.1804		3.5365	2.6808	5.1649	5.1563
F7	2.2906	1.3432	2.3664	2.8403	2.6625	3.5365		3.5651	2.6808	4.1557
F8	2.8403	2.3664	1.3432	2.2906	4.1557	2.6808	3.5651		3.5365	2.6625
F9	4.3095	2.9711	2.3579	1.3135	5.1563	5.1649	2.6808	3.5365		2.1804
F10	4.8199	3.6930	2.3269	1.3157	6.0006	5.1563	4.1557	2.6625	2.1804

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.834	C1	C2	F7	117.308
C2	C1	F5	122.456	C2	C1	F6	125.491
C2	C3	C4	126.834	C2	C3	F8	115.858
C3	C2	F7	115.858	C3	C4	F9	125.491
C3	C4	F10	122.456	C4	C3	F8	117.308
F5	C1	F6	112.053	F9	C4	F10	112.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.800
2	C	0.686
3	C	0.686
4	C	0.800
5	F	-0.450
6	F	-0.453
7	F	-0.583
8	F	-0.583
9	F	-0.453
10	F	-0.450

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	-55.878	-0.255	0.000
y	-0.255	-53.155	0.000
z	0.000	0.000	-49.781

Traceless
	x	y	z
x	-4.410	-0.255	0.000
y	-0.255	-0.326	0.000
z	0.000	0.000	4.736

Polar
3z²-r²	9.471
x²-y²	-2.722
xy	-0.255
xz	0.000
yz	0.000

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

	x	y	z
x	7.569	0.006	0.000
y	0.006	13.483	0.000
z	0.000	0.000	5.075

<r²> (average value of r²) Å²

<r²>	420.382
(<r²>)^1/2	20.503

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-750.815594
Energy at 298.15K	-750.816759
HF Energy	-750.815594
Nuclear repulsion energy	565.004357

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1866	1795	70.37
2	A	1410	1357	20.50
3	A	1348	1297	172.06
4	A	1147	1104	292.67
5	A	720	692	0.32
6	A	668	643	0.98
7	A	540	519	0.00
8	A	472	454	0.18
9	A	380	366	0.75
10	A	257	247	0.33
11	A	182	175	0.34
12	A	94	90	0.17
13	A	43	42	0.00
14	B	1831	1762	301.54
15	B	1345	1294	292.70
16	B	1200	1155	114.77
17	B	984	947	202.69
18	B	637	613	2.03
19	B	623	600	6.99
20	B	562	541	3.49
21	B	422	406	3.84
22	B	295	284	4.42
23	B	206	198	2.45
24	B	107	103	0.30

Unscaled Zero Point Vibrational Energy (zpe) 8668.9 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 8341.2 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.06538	0.03085	0.02451

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	1.577	-0.369
C2	0.274	0.669	0.592
C3	-0.274	-0.669	0.592
C4	-0.092	-1.577	-0.369
F5	0.650	2.764	-0.370
F6	-0.650	1.382	-1.437
F7	1.028	1.013	1.658
F8	-1.028	-1.013	1.658
F9	0.650	-1.382	-1.437
F10	-0.650	-2.764	-0.370

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3342	2.4698	3.1586	1.3116	1.3149	2.3021	3.4735	3.1940	4.4034
C2	1.3342		1.4460	2.4698	2.3354	2.3403	1.3496	2.3788	2.9087	3.6827
C3	2.4698	1.4460		1.3342	3.6827	2.9087	2.3788	1.3496	2.3403	2.3354
C4	3.1586	2.4698	1.3342		4.4034	3.1940	3.4735	2.3021	1.3149	1.3116
F5	1.3116	2.3354	3.6827	4.4034		2.1767	2.7055	4.6027	4.2806	5.6784
F6	1.3149	2.3403	2.9087	3.1940	2.1767		3.5390	3.9305	3.0537	4.2806
F7	2.3021	1.3496	2.3788	3.4735	2.7055	3.5390		2.8857	3.9305	4.6027
F8	3.4735	2.3788	1.3496	2.3021	4.6027	3.9305	2.8857		3.5390	2.7055
F9	3.1940	2.9087	2.3403	1.3149	4.2806	3.0537	3.9305	3.5390		2.1767
F10	4.4034	3.6827	2.3354	1.3116	5.6784	4.2806	4.6027	2.7055	2.1767

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.286	C1	C2	F7	118.134
C2	C1	F5	123.937	C2	C1	F6	124.117
C2	C3	C4	125.286	C2	C3	F8	116.580
C3	C2	F7	116.580	C3	C4	F9	124.117
C3	C4	F10	123.937	C4	C3	F8	118.134
F5	C1	F6	111.939	F9	C4	F10	111.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.056
2	C	0.383
3	C	0.383
4	C	1.056
5	F	-0.434
6	F	-0.449
7	F	-0.556
8	F	-0.556
9	F	-0.449
10	F	-0.434

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	-0.934	0.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.022	-1.745	0.000
y	-1.745	-52.632	0.000
z	0.000	0.000	-54.690

Traceless
	x	y	z
x	1.638	-1.745	0.000
y	-1.745	0.725	0.000
z	0.000	0.000	-2.363

Polar
3z²-r²	-4.726
x²-y²	0.609
xy	-1.745
xz	0.000
yz	0.000

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

	x	y	z
x	6.012	0.710	0.000
y	0.710	10.442	0.000
z	0.000	0.000	8.152

<r²> (average value of r²) Å²

<r²>	388.809
(<r²>)^1/2	19.718

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)