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-pVDZ

	hartrees
Energy at 0K	-751.138075
Energy at 298.15K	-751.139228
HF Energy	-751.138075
Nuclear repulsion energy	561.785730

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1857	1792	0.00
2	A_g	1457	1406	0.00
3	A_g	1352	1304	0.00
4	A_g	1200	1158	0.00
5	A_g	724	699	0.00
6	A_g	590	569	0.00
7	A_g	380	367	0.00
8	A_g	351	338	0.00
9	A_g	217	209	0.00
10	A_u	568	548	2.24
11	A_u	350	338	3.25
12	A_u	110	106	0.02
13	A_u	12	11	0.10
14	B_g	654	631	0.00
15	B_g	482	465	0.00
16	B_g	179	173	0.00
17	B_u	1803	1740	401.35
18	B_u	1372	1324	427.94
19	B_u	1234	1191	300.00
20	B_u	968	934	299.36
21	B_u	623	601	3.42
22	B_u	495	478	3.08
23	B_u	283	273	4.45
24	B_u	134	129	0.71

Unscaled Zero Point Vibrational Energy (zpe) 8695.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8391.6 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-pVDZ

A	B	C
0.08196	0.02783	0.02077

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.154	1.858
C2	0.468	0.554
C3	-0.468	-0.554
C4	-0.154	-1.858
F5	1.066	2.806
F6	-1.066	2.344
F7	1.771	0.228
F8	-1.771	-0.228
F9	1.066	-2.344
F10	-1.066	-2.806

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3413	2.4909	3.7290	1.3154	1.3135	2.2959	2.8382	4.2998	4.8213
C2	1.3413		1.4496	2.4909	2.3305	2.3571	1.3434	2.3707	2.9590	3.6935
C3	2.4909	1.4496		1.3413	3.6935	2.9590	2.3707	1.3434	2.3571	2.3305
C4	3.7290	2.4909	1.3413		4.8213	4.2998	2.8382	2.2959	1.3135	1.3154
F5	1.3154	2.3305	3.6935	4.8213		2.1817	2.6732	4.1534	5.1501	6.0038
F6	1.3135	2.3571	2.9590	4.2998	2.1817		3.5392	2.6663	5.1499	5.1501
F7	2.2959	1.3434	2.3707	2.8382	2.6732	3.5392		3.5704	2.6663	4.1534
F8	2.8382	2.3707	1.3434	2.2959	4.1534	2.6663	3.5704		3.5392	2.6732
F9	4.2998	2.9590	2.3571	1.3135	5.1501	5.1499	2.6663	3.5392		2.1817
F10	4.8213	3.6935	2.3305	1.3154	6.0038	5.1501	4.1534	2.6732	2.1817

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.330	C1	C2	F7	117.562
C2	C1	F5	122.615	C2	C1	F6	125.211
C2	C3	C4	126.330	C2	C3	F8	116.108
C3	C2	F7	116.108	C3	C4	F9	125.211
C3	C4	F10	122.615	C4	C3	F8	117.562
F5	C1	F6	112.175	F9	C4	F10	112.175

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.322
2	C	0.051
3	C	0.051
4	C	0.322
5	F	-0.117
6	F	-0.106
7	F	-0.150
8	F	-0.150
9	F	-0.106
10	F	-0.117

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	-54.100	-0.248	0.000
y	-0.248	-51.373	0.000
z	0.000	0.000	-48.884

Traceless
	x	y	z
x	-3.972	-0.248	0.000
y	-0.248	0.119	0.000
z	0.000	0.000	3.853

Polar
3z²-r²	7.706
x²-y²	-2.727
xy	-0.248
xz	0.000
yz	0.000

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

	x	y	z
x	5.992	-0.045	0.000
y	-0.045	11.946	0.000
z	0.000	0.000	3.141

<r²> (average value of r²) Å²

<r²>	419.073
(<r²>)^1/2	20.471

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-751.138367
Energy at 298.15K	-751.139530
HF Energy	-751.138367
Nuclear repulsion energy	565.592356

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1856	1791	69.45
2	A	1420	1370	9.85
3	A	1363	1316	185.89
4	A	1156	1115	296.63
5	A	723	698	0.26
6	A	667	643	1.03
7	A	540	521	0.00
8	A	474	458	0.12
9	A	381	367	0.59
10	A	255	246	0.43
11	A	182	176	0.41
12	A	98	94	0.19
13	A	45	44	0.00
14	B	1829	1765	285.33
15	B	1364	1317	285.48
16	B	1217	1174	114.27
17	B	988	954	202.23
18	B	629	607	2.89
19	B	621	600	5.12
20	B	564	544	3.20
21	B	420	405	3.42
22	B	296	286	3.40
23	B	205	198	2.88
24	B	108	105	0.35

Unscaled Zero Point Vibrational Energy (zpe) 8699.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8395.4 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-pVDZ

A	B	C
0.06506	0.03137	0.02444

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	1.565	-0.374
C2	0.269	0.672	0.604
C3	-0.269	-0.672	0.604
C4	-0.090	-1.565	-0.374
F5	0.628	2.762	-0.385
F6	-0.628	1.337	-1.453
F7	0.988	1.038	1.685
F8	-0.988	-1.038	1.685
F9	0.628	-1.337	-1.453
F10	-0.628	-2.762	-0.385

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3368	2.4686	3.1360	1.3120	1.3154	2.3074	3.4901	3.1433	4.3863
C2	1.3368		1.4487	2.4686	2.3393	2.3405	1.3484	2.3823	2.8980	3.6847
C3	2.4686	1.4487		1.3368	3.6847	2.8980	2.3823	1.3484	2.3405	2.3393
C4	3.1360	2.4686	1.3368		4.3863	3.1433	3.4901	2.3074	1.3154	1.3120
F5	1.3120	2.3393	3.6847	4.3863		2.1789	2.7171	4.6192	4.2358	5.6645
F6	1.3154	2.3405	2.8980	3.1433	2.1789		3.5418	3.9518	2.9556	4.2358
F7	2.3074	1.3484	2.3823	3.4901	2.7171	3.5418		2.8665	3.9518	4.6192
F8	3.4901	2.3823	1.3484	2.3074	4.6192	3.9518	2.8665		3.5418	2.7171
F9	3.1433	2.8980	2.3405	1.3154	4.2358	2.9556	3.9518	3.5418		2.1789
F10	4.3863	3.6847	2.3393	1.3120	5.6645	4.2358	4.6192	2.7171	2.1789

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.762	C1	C2	F7	118.483
C2	C1	F5	124.044	C2	C1	F6	123.888
C2	C3	C4	124.762	C2	C3	F8	116.750
C3	C2	F7	116.750	C3	C4	F9	123.888
C3	C4	F10	124.044	C4	C3	F8	118.483
F5	C1	F6	112.056	F9	C4	F10	112.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.307
2	C	0.072
3	C	0.072
4	C	0.307
5	F	-0.111
6	F	-0.111
7	F	-0.158
8	F	-0.158
9	F	-0.111
10	F	-0.111

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	-0.929	0.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.542	-1.468	0.000
y	-1.468	-51.162	0.000
z	0.000	0.000	-53.159

Traceless
	x	y	z
x	1.619	-1.468	0.000
y	-1.468	0.689	0.000
z	0.000	0.000	-2.307

Polar
3z²-r²	-4.615
x²-y²	0.620
xy	-1.468
xz	0.000
yz	0.000

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

	x	y	z
x	4.142	0.756	0.000
y	0.756	8.808	0.000
z	0.000	0.000	6.611

<r²> (average value of r²) Å²

<r²>	386.512
(<r²>)^1/2	19.660

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)