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 HF/LANL2DZ

	hartrees
Energy at 0K	-747.913981
Energy at 298.15K
HF Energy	-747.913981
Nuclear repulsion energy	557.624349

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2035	1831	0.00
2	A_g	1498	1348	0.00
3	A_g	1372	1235	0.00
4	A_g	1222	1100	0.00
5	A_g	725	652	0.00
6	A_g	601	541	0.00
7	A_g	391	352	0.00
8	A_g	359	323	0.00
9	A_g	230	207	0.00
10	A_u	654	588	13.45
11	A_u	362	326	19.04
12	A_u	126	113	0.67
13	A_u	32i	29i	0.15
14	B_g	755	679	0.00
15	B_g	503	452	0.00
16	B_g	194	175	0.00
17	B_u	1958	1762	378.11
18	B_u	1387	1248	376.78
19	B_u	1248	1123	293.36
20	B_u	980	882	284.16
21	B_u	638	574	7.29
22	B_u	498	448	12.68
23	B_u	303	272	11.58
24	B_u	141	127	2.16

Unscaled Zero Point Vibrational Energy (zpe) 9071.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 8163.3 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 HF/LANL2DZ

A	B	C
0.08044	0.02755	0.02052

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.156	1.852
C2	0.459	0.569
C3	-0.459	-0.569
C4	-0.156	-1.852
F5	1.080	2.820
F6	-1.080	2.362
F7	1.785	0.233
F8	-1.785	-0.233
F9	1.080	-2.362
F10	-1.080	-2.820

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3185	2.4972	3.7166	1.3387	1.3367	2.2970	2.8477	4.3140	4.8324
C2	1.3185		1.4614	2.4972	2.3354	2.3631	1.3678	2.3824	2.9957	3.7217
C3	2.4972	1.4614		1.3185	3.7217	2.9957	2.3824	1.3678	2.3631	2.3354
C4	3.7166	2.4972	1.3185		4.8324	4.3140	2.8477	2.2970	1.3367	1.3387
F5	1.3387	2.3354	3.7217	4.8324		2.2080	2.6817	4.1863	5.1820	6.0394
F6	1.3367	2.3631	2.9957	4.3140	2.2080		3.5695	2.6886	5.1943	5.1820
F7	2.2970	1.3678	2.3824	2.8477	2.6817	3.5695		3.5997	2.6886	4.1863
F8	2.8477	2.3824	1.3678	2.2970	4.1863	2.6886	3.5997		3.5695	2.6817
F9	4.3140	2.9957	2.3631	1.3367	5.1820	5.1943	2.6886	3.5695		2.2080
F10	4.8324	3.7217	2.3354	1.3387	6.0394	5.1820	4.1863	2.6817	2.2080

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.798	C1	C2	F7	117.524
C2	C1	F5	123.025	C2	C1	F6	125.739
C2	C3	C4	127.798	C2	C3	F8	114.677
C3	C2	F7	114.677	C3	C4	F9	125.739
C3	C4	F10	123.025	C4	C3	F8	117.524
F5	C1	F6	111.235	F9	C4	F10	111.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.592
2	C	0.228
3	C	0.228
4	C	0.592
5	F	-0.268
6	F	-0.260
7	F	-0.291
8	F	-0.291
9	F	-0.260
10	F	-0.268

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	-63.070	-0.377	0.000
y	-0.377	-60.361	0.000
z	0.000	0.000	-49.738

Traceless
	x	y	z
x	-8.020	-0.377	0.000
y	-0.377	-3.957	0.000
z	0.000	0.000	11.977

Polar
3z²-r²	23.955
x²-y²	-2.709
xy	-0.377
xz	0.000
yz	0.000

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

	x	y	z
x	5.549	-0.577	0.000
y	-0.577	11.094	0.000
z	0.000	0.000	2.749

<r²> (average value of r²) Å²

<r²>	427.760
(<r²>)^1/2	20.682

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-747.915936
Energy at 298.15K	-747.917322
HF Energy	-747.915936
Nuclear repulsion energy	560.685782

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2030	1826	86.20
2	A	1467	1320	32.57
3	A	1390	1251	137.91
4	A	1179	1061	283.14
5	A	768	691	0.73
6	A	716	645	1.69
7	A	552	497	0.18
8	A	484	436	2.49
9	A	389	350	3.34
10	A	276	248	0.03
11	A	201	181	0.65
12	A	103	93	1.16
13	A	48	44	0.00
14	B	1993	1794	200.10
15	B	1386	1247	246.99
16	B	1253	1128	132.40
17	B	998	898	188.51
18	B	701	631	8.99
19	B	642	577	8.62
20	B	579	521	8.65
21	B	431	388	13.14
22	B	308	277	8.15
23	B	219	197	8.63
24	B	121	109	1.23

Unscaled Zero Point Vibrational Energy (zpe) 9116.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 8203.9 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 HF/LANL2DZ

A	B	C
0.06484	0.03048	0.02400

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.162	1.581	-0.365
C2	0.156	0.714	0.571
C3	-0.156	-0.714	0.571
C4	0.162	-1.581	-0.365
F5	0.156	2.876	-0.345
F6	-0.848	1.258	-1.470
F7	0.829	1.158	1.677
F8	-0.829	-1.158	1.677
F9	0.848	-1.258	-1.470
F10	-0.156	-2.876	-0.345

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3149	2.4784	3.1781	1.3338	1.3408	2.3091	3.4807	3.2090	4.4570
C2	1.3149		1.4613	2.4784	2.3486	2.3391	1.3688	2.3865	2.9214	3.7183
C3	2.4784	1.4613		1.3149	3.7183	2.9214	2.3865	1.3688	2.3391	2.3486
C4	3.1781	2.4784	1.3149		4.4570	3.2090	3.4807	2.3091	1.3408	1.3338
F5	1.3338	2.3486	3.7183	4.4570		2.2121	2.7384	4.6186	4.3397	5.7608
F6	1.3408	2.3391	2.9214	3.2090	2.2121		3.5681	3.9673	3.0339	4.3397
F7	2.3091	1.3688	2.3865	3.4807	2.7384	3.5681		2.8477	3.9673	4.6186
F8	3.4807	2.3865	1.3688	2.3091	4.6186	3.9673	2.8477		3.5681	2.7384
F9	3.2090	2.9214	2.3391	1.3408	4.3397	3.0339	3.9673	3.5681		2.2121
F10	4.4570	3.7183	2.3486	1.3338	5.7608	4.3397	4.6186	2.7384	2.2121

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.356	C1	C2	F7	118.712
C2	C1	F5	124.919	C2	C1	F6	123.476
C2	C3	C4	126.356	C2	C3	F8	114.927
C3	C2	F7	114.927	C3	C4	F9	123.476
C3	C4	F10	124.919	C4	C3	F8	118.712
F5	C1	F6	111.605	F9	C4	F10	111.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.601
2	C	0.227
3	C	0.227
4	C	0.601
5	F	-0.263
6	F	-0.271
7	F	-0.294
8	F	-0.294
9	F	-0.271
10	F	-0.263

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	-0.797	0.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.101	-2.475	0.000
y	-2.475	-59.927	0.000
z	0.000	0.000	-60.280

Traceless
	x	y	z
x	7.002	-2.475	0.000
y	-2.475	-3.237	0.000
z	0.000	0.000	-3.766

Polar
3z²-r²	-7.531
x²-y²	6.826
xy	-2.475
xz	0.000
yz	0.000

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

	x	y	z
x	3.687	-0.145	0.000
y	-0.145	7.885	0.000
z	0.000	0.000	6.312

<r²> (average value of r²) Å²

<r²>	397.253
(<r²>)^1/2	19.931

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)