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 mPW1PW91/6-31G

	hartrees
Energy at 0K	-751.005228
Energy at 298.15K
HF Energy	-751.005228
Nuclear repulsion energy	554.578719

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1871	1771	0.00
2	A_g	1441	1365	0.00
3	A_g	1325	1254	0.00
4	A_g	1184	1121	0.00
5	A_g	697	660	0.00
6	A_g	573	542	0.00
7	A_g	373	353	0.00
8	A_g	339	321	0.00
9	A_g	218	206	0.00
10	A_u	541	512	2.78
11	A_u	328	310	9.60
12	A_u	111	105	0.25
13	A_u	17i	16i	0.09
14	B_g	646	612	0.00
15	B_g	450	426	0.00
16	B_g	171	162	0.00
17	B_u	1818	1721	278.76
18	B_u	1340	1268	311.68
19	B_u	1210	1145	185.93
20	B_u	946	895	219.53
21	B_u	599	567	4.77
22	B_u	471	446	6.04
23	B_u	285	270	6.44
24	B_u	134	127	1.36

Unscaled Zero Point Vibrational Energy (zpe) 8525.6 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 8070.3 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 mPW1PW91/6-31G

A	B	C
0.07889	0.02747	0.02037

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.154	1.858
C2	0.457	0.557
C3	-0.457	-0.557
C4	-0.154	-1.858
F5	1.096	2.825
F6	-1.096	2.365
F7	1.795	0.225
F8	-1.795	-0.225
F9	1.096	-2.365
F10	-1.096	-2.825

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3353	2.4907	3.7278	1.3508	1.3496	2.3151	2.8523	4.3270	4.8466
C2	1.3353		1.4410	2.4907	2.3564	2.3840	1.3789	2.3841	2.9917	3.7218
C3	2.4907	1.4410		1.3353	3.7218	2.9917	2.3841	1.3789	2.3840	2.3564
C4	3.7278	2.4907	1.3353		4.8466	4.3270	2.8523	2.3151	1.3496	1.3508
F5	1.3508	2.3564	3.7218	4.8466		2.2406	2.6923	4.2029	5.1905	6.0607
F6	1.3496	2.3840	2.9917	4.3270	2.2406		3.5978	2.6830	5.2145	5.1905
F7	2.3151	1.3789	2.3841	2.8523	2.6923	3.5978		3.6185	2.6830	4.2029
F8	2.8523	2.3841	1.3789	2.3151	4.2029	2.6830	3.6185		3.5978	2.6923
F9	4.3270	2.9917	2.3840	1.3496	5.1905	5.2145	2.6830	3.5978		2.2406
F10	4.8466	3.7218	2.3564	1.3508	6.0607	5.1905	4.2029	2.6923	2.2406

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.522	C1	C2	F7	117.058
C2	C1	F5	122.625	C2	C1	F6	125.228
C2	C3	C4	127.522	C2	C3	F8	115.419
C3	C2	F7	115.419	C3	C4	F9	125.228
C3	C4	F10	122.625	C4	C3	F8	117.058
F5	C1	F6	112.147	F9	C4	F10	112.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.564
2	C	0.253
3	C	0.253
4	C	0.564
5	F	-0.264
6	F	-0.260
7	F	-0.295
8	F	-0.295
9	F	-0.260
10	F	-0.264

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	-57.762	-0.192	0.000
y	-0.192	-55.748	0.000
z	0.000	0.000	-48.886

Traceless
	x	y	z
x	-5.445	-0.192	0.000
y	-0.192	-2.424	0.000
z	0.000	0.000	7.869

Polar
3z²-r²	15.738
x²-y²	-2.014
xy	-0.192
xz	0.000
yz	0.000

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

	x	y	z
x	5.993	-0.184	0.000
y	-0.184	11.714	0.000
z	0.000	0.000	2.546

<r²> (average value of r²) Å²

<r²>	428.306
(<r²>)^1/2	20.696

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-751.004995
Energy at 298.15K	-751.005950
HF Energy	-751.004995
Nuclear repulsion energy	558.930983

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1868	1769	61.36
2	A	1408	1333	20.79
3	A	1341	1269	117.18
4	A	1134	1073	209.02
5	A	696	659	0.29
6	A	662	626	1.06
7	A	502	476	0.03
8	A	450	426	0.74
9	A	370	350	1.73
10	A	254	240	0.19
11	A	181	171	0.44
12	A	97	92	0.53
13	A	53	50	0.00
14	B	1838	1740	197.88
15	B	1335	1264	201.57
16	B	1206	1141	68.22
17	B	962	910	148.81
18	B	600	568	4.81
19	B	586	555	1.42
20	B	536	507	6.43
21	B	390	369	6.59
22	B	287	272	5.54
23	B	203	193	5.12
24	B	106	101	0.60

Unscaled Zero Point Vibrational Energy (zpe) 8532.3 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 8076.6 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 mPW1PW91/6-31G

A	B	C
0.06345	0.03127	0.02363

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.176	1.558	-0.380
C2	0.125	0.710	0.601
C3	-0.125	-0.710	0.601
C4	0.176	-1.558	-0.380
F5	0.125	2.870	-0.369
F6	-0.804	1.185	-1.519
F7	0.716	1.219	1.740
F8	-0.716	-1.219	1.740
F9	0.804	-1.185	-1.519
F10	-0.125	-2.870	-0.369

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3317	2.4714	3.1358	1.3467	1.3526	2.3251	3.5355	3.1278	4.4286
C2	1.3317		1.4413	2.4714	2.3685	2.3630	1.3806	2.3930	2.9234	3.7177
C3	2.4714	1.4413		1.3317	3.7177	2.9234	2.3930	1.3806	2.3630	2.3685
C4	3.1358	2.4714	1.3317		4.4286	3.1278	3.5355	2.3251	1.3526	1.3467
F5	1.3467	2.3685	3.7177	4.4286		2.2415	2.7428	4.6779	4.2698	5.7462
F6	1.3526	2.3630	2.9234	3.1278	2.2415		3.5961	4.0508	2.8648	4.2698
F7	2.3251	1.3806	2.3930	3.5355	2.7428	3.5961		2.8288	4.0508	4.6779
F8	3.5355	2.3930	1.3806	2.3251	4.6779	4.0508	2.8288		3.5961	2.7428
F9	3.1278	2.9234	2.3630	1.3526	4.2698	2.8648	4.0508	3.5961		2.2415
F10	4.4286	3.7177	2.3685	1.3467	5.7462	4.2698	4.6779	2.7428	2.2415

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.015	C1	C2	F7	118.004
C2	C1	F5	124.339	C2	C1	F6	123.362
C2	C3	C4	126.015	C2	C3	F8	115.975
C3	C2	F7	115.975	C3	C4	F9	123.362
C3	C4	F10	124.339	C4	C3	F8	118.004
F5	C1	F6	112.289	F9	C4	F10	112.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.571
2	C	0.245
3	C	0.245
4	C	0.571
5	F	-0.259
6	F	-0.267
7	F	-0.290
8	F	-0.290
9	F	-0.267
10	F	-0.259

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	-0.707	0.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.622	-1.552	0.000
y	-1.552	-55.532	0.000
z	0.000	0.000	-56.498

Traceless
	x	y	z
x	5.392	-1.552	0.000
y	-1.552	-1.972	0.000
z	0.000	0.000	-3.421

Polar
3z²-r²	-6.841
x²-y²	4.909
xy	-1.552
xz	0.000
yz	0.000

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

	x	y	z
x	3.431	-0.036	0.000
y	-0.036	8.824	0.000
z	0.000	0.000	6.620

<r²> (average value of r²) Å²

<r²>	395.645
(<r²>)^1/2	19.891

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)