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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-750.748921
Energy at 298.15K	-750.750084
HF Energy	-750.748921
Nuclear repulsion energy	561.936304

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1869	1797	0.00
2	A_g	1454	1398	0.00
3	A_g	1341	1290	0.00
4	A_g	1195	1149	0.00
5	A_g	723	695	0.00
6	A_g	588	565	0.00
7	A_g	380	366	0.00
8	A_g	351	338	0.00
9	A_g	216	208	0.00
10	A_u	580	558	2.14
11	A_u	345	332	3.24
12	A_u	109	105	0.06
13	A_u	15	14	0.14
14	B_g	650	625	0.00
15	B_g	472	454	0.00
16	B_g	180	173	0.00
17	B_u	1811	1741	401.53
18	B_u	1358	1306	446.91
19	B_u	1230	1183	280.61
20	B_u	967	930	298.32
21	B_u	621	597	4.89
22	B_u	493	474	3.68
23	B_u	287	276	4.53
24	B_u	133	128	0.57

Unscaled Zero Point Vibrational Energy (zpe) 8682.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8349.2 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.08224	0.02777	0.02076

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

Geometric Data calculated at PBE1PBE/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	1.766	0.237
F8	-1.766	-0.237
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	2.4937	3.7311	1.3150	1.3128	2.2898	2.8406	4.3095	4.8197
C2	1.3388		1.4493	2.4937	2.3261	2.3573	1.3423	2.3664	2.9711	3.6929
C3	2.4937	1.4493		1.3388	3.6929	2.9711	2.3664	1.3423	2.3573	2.3261
C4	3.7311	2.4937	1.3388		4.8197	4.3095	2.8406	2.2898	1.3128	1.3150
F5	1.3150	2.3261	3.6929	4.8197		2.1793	2.6614	4.1553	5.1558	5.9996
F6	1.3128	2.3573	2.9711	4.3095	2.1793		3.5349	2.6814	5.1641	5.1558
F7	2.2898	1.3423	2.3664	2.8406	2.6614	3.5349		3.5641	2.6814	4.1553
F8	2.8406	2.3664	1.3423	2.2898	4.1553	2.6814	3.5641		3.5349	2.6614
F9	4.3095	2.9711	2.3573	1.3128	5.1558	5.1641	2.6814	3.5349		2.1793
F10	4.8197	3.6929	2.3261	1.3150	5.9996	5.1558	4.1553	2.6614	2.1793

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.816	C1	C2	F7	117.309
C2	C1	F5	122.441	C2	C1	F6	125.501
C2	C3	C4	126.816	C2	C3	F8	115.875
C3	C2	F7	115.875	C3	C4	F9	125.501
C3	C4	F10	122.441	C4	C3	F8	117.309
F5	C1	F6	112.057	F9	C4	F10	112.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.832
2	C	0.685
3	C	0.685
4	C	0.832
5	F	-0.458
6	F	-0.462
7	F	-0.596
8	F	-0.596
9	F	-0.462
10	F	-0.458

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	-55.828	-0.259	0.000
y	-0.259	-53.107	0.000
z	0.000	0.000	-49.787

Traceless
	x	y	z
x	-4.381	-0.259	0.000
y	-0.259	-0.299	0.000
z	0.000	0.000	4.680

Polar
3z²-r²	9.360
x²-y²	-2.721
xy	-0.259
xz	0.000
yz	0.000

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

	x	y	z
x	7.549	-0.001	0.000
y	-0.001	13.444	0.000
z	0.000	0.000	5.068

<r²> (average value of r²) Å²

<r²>	420.260
(<r²>)^1/2	20.500

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-750.751577
Energy at 298.15K	-750.752740
HF Energy	-750.751577
Nuclear repulsion energy	565.224910

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1869	1797	70.48
2	A	1414	1360	20.74
3	A	1354	1302	173.65
4	A	1152	1108	290.10
5	A	721	694	0.32
6	A	669	643	1.01
7	A	540	520	0.00
8	A	472	454	0.18
9	A	380	366	0.75
10	A	257	247	0.33
11	A	181	174	0.33
12	A	93	89	0.17
13	A	41	39	0.00
14	B	1835	1764	300.32
15	B	1351	1299	292.11
16	B	1206	1160	114.66
17	B	987	950	201.09
18	B	638	614	2.03
19	B	625	601	7.10
20	B	563	542	3.42
21	B	423	406	3.78
22	B	296	284	4.31
23	B	205	197	2.45
24	B	106	102	0.30

Unscaled Zero Point Vibrational Energy (zpe) 8688.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8354.8 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.06541	0.03088	0.02453

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	1.576	-0.369
C2	0.275	0.669	0.593
C3	-0.275	-0.669	0.593
C4	-0.092	-1.576	-0.369
F5	0.650	2.762	-0.371
F6	-0.650	1.380	-1.435
F7	1.029	1.012	1.657
F8	-1.029	-1.012	1.657
F9	0.650	-1.380	-1.435
F10	-0.650	-2.762	-0.371

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3343	2.4695	3.1570	1.3109	1.3141	2.3017	3.4727	3.1910	4.4012
C2	1.3343		1.4465	2.4695	2.3349	2.3396	1.3485	2.3788	2.9071	3.6821
C3	2.4695	1.4465		1.3343	3.6821	2.9071	2.3788	1.3485	2.3396	2.3349
C4	3.1570	2.4695	1.3343		4.4012	3.1910	3.4727	2.3017	1.3141	1.3109
F5	1.3109	2.3349	3.6821	4.4012		2.1756	2.7052	4.6020	4.2767	5.6755
F6	1.3141	2.3396	2.9071	3.1910	2.1756		3.5376	3.9279	3.0497	4.2767
F7	2.3017	1.3485	2.3788	3.4727	2.7052	3.5376		2.8868	3.9279	4.6020
F8	3.4727	2.3788	1.3485	2.3017	4.6020	3.9279	2.8868		3.5376	2.7052
F9	3.1910	2.9071	2.3396	1.3141	4.2767	3.0497	3.9279	3.5376		2.1756
F10	4.4012	3.6821	2.3349	1.3109	5.6755	4.2767	4.6020	2.7052	2.1756

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.214	C1	C2	F7	118.166
C2	C1	F5	123.932	C2	C1	F6	124.110
C2	C3	C4	125.214	C2	C3	F8	116.620
C3	C2	F7	116.620	C3	C4	F9	124.110
C3	C4	F10	123.932	C4	C3	F8	118.166
F5	C1	F6	111.951	F9	C4	F10	111.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.084
2	C	0.384
3	C	0.384
4	C	1.084
5	F	-0.443
6	F	-0.459
7	F	-0.567
8	F	-0.567
9	F	-0.459
10	F	-0.443

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	-0.932	0.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.010	-1.733	0.000
y	-1.733	-52.592	0.000
z	0.000	0.000	-54.644

Traceless
	x	y	z
x	1.608	-1.733	0.000
y	-1.733	0.735	0.000
z	0.000	0.000	-2.343

Polar
3z²-r²	-4.685
x²-y²	0.582
xy	-1.733
xz	0.000
yz	0.000

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

	x	y	z
x	6.001	0.705	0.000
y	0.705	10.405	0.000
z	0.000	0.000	8.136

<r²> (average value of r²) Å²

<r²>	388.473
(<r²>)^1/2	19.710

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: PBE1PBE/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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)