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 B1B95/6-31G

	hartrees
Energy at 0K	-751.006418
Energy at 298.15K
HF Energy	-751.006418
Nuclear repulsion energy	555.939134

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1882	1795	0.00
2	A_g	1448	1381	0.00
3	A_g	1328	1266	0.00
4	A_g	1186	1131	0.00
5	A_g	698	665	0.00
6	A_g	571	545	0.00
7	A_g	374	357	0.00
8	A_g	333	317	0.00
9	A_g	230	219	0.00
10	A_u	542	517	2.93
11	A_u	327	312	9.95
12	A_u	110	105	0.29
13	A_u	18i	17i	0.07
14	B_g	648	618	0.00
15	B_g	448	428	0.00
16	B_g	172	164	0.00
17	B_u	1828	1743	275.34
18	B_u	1340	1278	310.07
19	B_u	1213	1157	187.98
20	B_u	948	904	217.45
21	B_u	598	570	4.62
22	B_u	473	451	6.01
23	B_u	280	267	6.00
24	B_u	144	138	1.72

Unscaled Zero Point Vibrational Energy (zpe) 8550.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8155.0 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 B1B95/6-31G

A	B	C
0.07900	0.02770	0.02051

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.158	1.850
C2	0.460	0.553
C3	-0.460	-0.553
C4	-0.158	-1.850
F5	1.096	2.820
F6	-1.096	2.348
F7	1.793	0.209
F8	-1.793	-0.209
F9	1.096	-2.348
F10	-1.096	-2.820

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3323	2.4810	3.7139	1.3491	1.3487	2.3166	2.8370	4.3020	4.8355
C2	1.3323		1.4378	2.4810	2.3548	2.3756	1.3768	2.3783	2.9698	3.7141
C3	2.4810	1.4378		1.3323	3.7141	2.9698	2.3783	1.3768	2.3756	2.3548
C4	3.7139	2.4810	1.3323		4.8355	4.3020	2.8370	2.3166	1.3487	1.3491
F5	1.3491	2.3548	3.7141	4.8355		2.2414	2.7021	4.1860	5.1683	6.0508
F6	1.3487	2.3756	2.9698	4.3020	2.2414		3.5944	2.6512	5.1826	5.1683
F7	2.3166	1.3768	2.3783	2.8370	2.7021	3.5944		3.6107	2.6512	4.1860
F8	2.8370	2.3783	1.3768	2.3166	4.1860	2.6512	3.6107		3.5944	2.7021
F9	4.3020	2.9698	2.3756	1.3487	5.1683	5.1826	2.6512	3.5944		2.2414
F10	4.8355	3.7141	2.3548	1.3491	6.0508	5.1683	4.1860	2.7021	2.2414

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.139	C1	C2	F7	117.537
C2	C1	F5	122.853	C2	C1	F6	124.775
C2	C3	C4	127.139	C2	C3	F8	115.324
C3	C2	F7	115.324	C3	C4	F9	124.775
C3	C4	F10	122.853	C4	C3	F8	117.537
F5	C1	F6	112.371	F9	C4	F10	112.371

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.557
2	C	0.254
3	C	0.254
4	C	0.557
5	F	-0.262
6	F	-0.258
7	F	-0.291
8	F	-0.291
9	F	-0.258
10	F	-0.262

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	-57.759	-0.115	0.000
y	-0.115	-55.767	0.000
z	0.000	0.000	-48.782

Traceless
	x	y	z
x	-5.485	-0.115	0.000
y	-0.115	-2.496	0.000
z	0.000	0.000	7.981

Polar
3z²-r²	15.962
x²-y²	-1.993
xy	-0.115
xz	0.000
yz	0.000

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

	x	y	z
x	5.964	-0.180	0.000
y	-0.180	11.586	0.000
z	0.000	0.000	2.530

<r²> (average value of r²) Å²

<r²>	425.660
(<r²>)^1/2	20.632

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-751.006272
Energy at 298.15K	-751.007388
HF Energy	-751.006272
Nuclear repulsion energy	559.471111

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1876	1790	62.03
2	A	1412	1347	23.48
3	A	1343	1281	112.58
4	A	1136	1083	208.02
5	A	698	665	0.29
6	A	663	633	1.00
7	A	511	488	0.01
8	A	452	431	0.76
9	A	369	352	1.58
10	A	247	235	0.00
11	A	233	222	1.12
12	A	124	118	0.12
13	A	73	70	0.23
14	B	1845	1759	198.38
15	B	1336	1274	205.05
16	B	1207	1151	72.12
17	B	962	917	147.60
18	B	599	571	4.94
19	B	588	561	1.87
20	B	535	510	6.37
21	B	395	377	7.02
22	B	282	269	5.18
23	B	202	192	5.32
24	B	108	103	0.52

Unscaled Zero Point Vibrational Energy (zpe) 8597.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8199.5 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 B1B95/6-31G

A	B	C
0.06356	0.03120	0.02382

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.178	1.555	-0.377
C2	0.132	0.708	0.599
C3	-0.132	-0.708	0.599
C4	0.178	-1.555	-0.377
F5	0.132	2.865	-0.372
F6	-0.828	1.187	-1.503
F7	0.744	1.213	1.727
F8	-0.744	-1.213	1.727
F9	0.828	-1.187	-1.503
F10	-0.132	-2.865	-0.372

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3294	2.4649	3.1312	1.3455	1.3515	2.3225	3.5225	3.1305	4.4204
C2	1.3294		1.4396	2.4649	2.3656	2.3598	1.3792	2.3931	2.9139	3.7113
C3	2.4649	1.4396		1.3294	3.7113	2.9139	2.3931	1.3792	2.3598	2.3656
C4	3.1312	2.4649	1.3294		4.4204	3.1305	3.5225	2.3225	1.3515	1.3455
F5	1.3455	2.3656	3.7113	4.4204		2.2397	2.7404	4.6688	4.2634	5.7354
F6	1.3515	2.3598	2.9139	3.1305	2.2397		3.5922	4.0242	2.8943	4.2634
F7	2.3225	1.3792	2.3931	3.5225	2.7404	3.5922		2.8456	4.0242	4.6688
F8	3.5225	2.3931	1.3792	2.3225	4.6688	4.0242	2.8456		3.5922	2.7404
F9	3.1305	2.9139	2.3598	1.3515	4.2634	2.8943	4.0242	3.5922		2.2397
F10	4.4204	3.7113	2.3656	1.3455	5.7354	4.2634	4.6688	2.7404	2.2397

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.749	C1	C2	F7	118.055
C2	C1	F5	124.350	C2	C1	F6	123.348
C2	C3	C4	125.749	C2	C3	F8	116.189
C3	C2	F7	116.189	C3	C4	F9	123.348
C3	C4	F10	124.350	C4	C3	F8	118.055
F5	C1	F6	112.294	F9	C4	F10	112.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.566
2	C	0.244
3	C	0.244
4	C	0.566
5	F	-0.257
6	F	-0.265
7	F	-0.288
8	F	-0.288
9	F	-0.265
10	F	-0.257

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	-0.685	0.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.688	-1.620	0.000
y	-1.620	-55.534	0.000
z	0.000	0.000	-56.396

Traceless
	x	y	z
x	5.277	-1.620	0.000
y	-1.620	-1.992	0.000
z	0.000	0.000	-3.285

Polar
3z²-r²	-6.570
x²-y²	4.846
xy	-1.620
xz	0.000
yz	0.000

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

	x	y	z
x	3.471	-0.018	0.000
y	-0.018	8.729	0.000
z	0.000	0.000	6.551

<r²> (average value of r²) Å²

<r²>	394.478
(<r²>)^1/2	19.861

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)