CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-747.846329
Energy at 298.15K	-747.847378
HF Energy	-747.846329
Nuclear repulsion energy	564.847266

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1830	1810	0.00
2	A_g	1474	1458	0.00
3	A_g	1369	1354	0.00
4	A_g	1209	1196	0.00
5	A_g	726	718	0.00
6	A_g	583	577	0.00
7	A_g	375	371	0.00
8	A_g	340	337	0.00
9	A_g	205	203	0.00
10	A_u	543	537	0.59
11	A_u	341	337	1.26
12	A_u	106	104	0.00
13	A_u	28	28	0.07
14	B_g	646	639	0.00
15	B_g	460	455	0.00
16	B_g	175	173	0.00
17	B_u	1781	1762	364.01
18	B_u	1383	1368	414.75
19	B_u	1256	1242	260.05
20	B_u	969	958	258.52
21	B_u	614	607	3.04
22	B_u	484	479	2.88
23	B_u	266	263	3.42
24	B_u	129	128	0.59

Unscaled Zero Point Vibrational Energy (zpe) 8645.9 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 8550.8 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 LSDA/cc-pVDZ

A	B	C
0.08239	0.02829	0.02106

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.157	1.848
C2	0.472	0.540
C3	-0.472	-0.540
C4	-0.157	-1.848
F5	1.064	2.791
F6	-1.064	2.317
F7	1.763	0.203
F8	-1.763	-0.203
F9	1.064	-2.317
F10	-1.064	-2.791

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3454	2.4688	3.7085	1.3088	1.3078	2.2990	2.8089	4.2623	4.7967
C2	1.3454		1.4342	2.4688	2.3279	2.3491	1.3341	2.3553	2.9174	3.6680
C3	2.4688	1.4342		1.3454	3.6680	2.9174	2.3553	1.3341	2.3491	2.3279
C4	3.7085	2.4688	1.3454		4.7967	4.2623	2.8089	2.2990	1.3078	1.3088
F5	1.3088	2.3279	3.6680	4.7967		2.1799	2.6812	4.1177	5.1082	5.9741
F6	1.3078	2.3491	2.9174	4.2623	2.1799		3.5300	2.6151	5.0992	5.1082
F7	2.2990	1.3341	2.3553	2.8089	2.6812	3.5300		3.5493	2.6151	4.1177
F8	2.8089	2.3553	1.3341	2.2990	4.1177	2.6151	3.5493		3.5300	2.6812
F9	4.2623	2.9174	2.3491	1.3078	5.1082	5.0992	2.6151	3.5300		2.1799
F10	4.7967	3.6680	2.3279	1.3088	5.9741	5.1082	4.1177	2.6812	2.1799

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.264	C1	C2	F7	118.183
C2	C1	F5	122.575	C2	C1	F6	124.591
C2	C3	C4	125.264	C2	C3	F8	116.553
C3	C2	F7	116.553	C3	C4	F9	124.591
C3	C4	F10	122.575	C4	C3	F8	118.183
F5	C1	F6	112.834	F9	C4	F10	112.834

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.185
2	C	0.008
3	C	0.008
4	C	0.185
5	F	-0.059
6	F	-0.049
7	F	-0.086
8	F	-0.086
9	F	-0.049
10	F	-0.059

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	-53.108	-0.123	0.000
y	-0.123	-50.536	0.000
z	0.000	0.000	-49.181

Traceless
	x	y	z
x	-3.250	-0.123	0.000
y	-0.123	0.608	0.000
z	0.000	0.000	2.642

Polar
3z²-r²	5.284
x²-y²	-2.572
xy	-0.123
xz	0.000
yz	0.000

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

	x	y	z
x	6.160	0.100	0.000
y	0.100	12.306	0.000
z	0.000	0.000	3.175

<r²> (average value of r²) Å²

<r²>	413.549
(<r²>)^1/2	20.336

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-747.845848
Energy at 298.15K	-747.846942
HF Energy	-747.845848
Nuclear repulsion energy	570.956801

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1822	1802	59.24
2	A	1438	1422	30.93
3	A	1383	1368	171.05
4	A	1168	1155	267.09
5	A	724	716	0.32
6	A	653	646	1.64
7	A	515	510	0.55
8	A	461	456	0.00
9	A	375	371	0.47
10	A	241	238	0.52
11	A	187	185	0.35
12	A	105	103	0.10
13	A	63	63	0.00
14	B	1801	1781	278.36
15	B	1371	1356	271.39
16	B	1239	1225	72.65
17	B	991	980	171.94
18	B	617	611	2.44
19	B	595	588	3.58
20	B	553	547	2.85
21	B	395	390	2.88
22	B	294	291	2.16
23	B	198	196	2.35
24	B	107	106	0.51

Unscaled Zero Point Vibrational Energy (zpe) 8647.0 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 8551.9 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 LSDA/cc-pVDZ

A	B	C
0.06494	0.03336	0.02451

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.070	1.522	-0.390
C2	0.227	0.680	0.644
C3	-0.227	-0.680	0.644
C4	-0.070	-1.522	-0.390
F5	0.559	2.733	-0.423
F6	-0.559	1.204	-1.493
F7	0.840	1.122	1.747
F8	-0.840	-1.122	1.747
F9	0.559	-1.204	-1.493
F10	-0.559	-2.733	-0.423

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3421	2.4510	3.0474	1.3063	1.3094	2.3064	3.5195	2.9808	4.3016
C2	1.3421		1.4345	2.4510	2.3367	2.3361	1.3374	2.3674	2.8681	3.6614
C3	2.4510	1.4345		1.3421	3.6614	2.8681	2.3674	1.3374	2.3361	2.3367
C4	3.0474	2.4510	1.3421		4.3016	2.9808	3.5195	2.3064	1.3094	1.3063
F5	1.3063	2.3367	3.6614	4.3016		2.1761	2.7169	4.6396	4.0798	5.5793
F6	1.3094	2.3361	2.8681	2.9808	2.1761		3.5304	3.9985	2.6537	4.0798
F7	2.3064	1.3374	2.3674	3.5195	2.7169	3.5304		2.8032	3.9985	4.6396
F8	3.5195	2.3674	1.3374	2.3064	4.6396	3.9985	2.8032		3.5304	2.7169
F9	2.9808	2.8681	2.3361	1.3094	4.0798	2.6537	3.9985	3.5304		2.1761
F10	4.3016	3.6614	2.3367	1.3063	5.5793	4.0798	4.6396	2.7169	2.1761

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.916	C1	C2	F7	118.809
C2	C1	F5	123.840	C2	C1	F6	123.539
C2	C3	C4	123.916	C2	C3	F8	117.275
C3	C2	F7	117.275	C3	C4	F9	123.539
C3	C4	F10	123.840	C4	C3	F8	118.809
F5	C1	F6	112.595	F9	C4	F10	112.595

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.176
2	C	0.023
3	C	0.023
4	C	0.176
5	F	-0.054
6	F	-0.053
7	F	-0.093
8	F	-0.093
9	F	-0.053
10	F	-0.054

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	-0.884	0.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.063	-1.027	0.000
y	-1.027	-50.707	0.000
z	0.000	0.000	-52.694

Traceless
	x	y	z
x	1.637	-1.027	0.000
y	-1.027	0.672	0.000
z	0.000	0.000	-2.309

Polar
3z²-r²	-4.618
x²-y²	0.644
xy	-1.027
xz	0.000
yz	0.000

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

	x	y	z
x	3.964	0.827	0.000
y	0.827	9.247	0.000
z	0.000	0.000	6.937

<r²> (average value of r²) Å²

<r²>	378.210
(<r²>)^1/2	19.448

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: LSDA/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: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)