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 B1B95/6-31G*

	hartrees
Energy at 0K	-751.189576
Energy at 298.15K	-751.190739
HF Energy	-751.189576
Nuclear repulsion energy	564.649137

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	1891	1796	0.00
2	A_g	1486	1410	0.00
3	A_g	1390	1320	0.00
4	A_g	1231	1168	0.00
5	A_g	734	697	0.00
6	A_g	594	564	0.00
7	A_g	386	366	0.00
8	A_g	347	329	0.00
9	A_g	256	243	0.00
10	A_u	535	508	2.51
11	A_u	342	325	4.08
12	A_u	109	103	0.06
13	A_u	14	13	0.10
14	B_g	590	560	0.00
15	B_g	468	444	0.00
16	B_g	181	171	0.00
17	B_u	1835	1742	383.59
18	B_u	1412	1340	403.63
19	B_u	1270	1206	291.43
20	B_u	990	940	271.96
21	B_u	626	594	3.64
22	B_u	504	478	2.81
23	B_u	289	275	4.38
24	B_u	164	156	1.29

Unscaled Zero Point Vibrational Energy (zpe) 8820.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8373.6 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 B1B95/6-31G*

A	B	C
0.08237	0.02825	0.02104

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	0.156	1.846
C2	0.468	0.550
C3	-0.468	-0.550
C4	-0.156	-1.846
F5	1.065	2.791
F6	-1.065	2.318
F7	1.763	0.214
F8	-1.763	-0.214
F9	1.065	-2.318
F10	-1.065	-2.791

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3330	2.4756	3.7049	1.3116	1.3100	2.2903	2.8158	4.2624	4.7953
C2	1.3330		1.4440	2.4756	2.3197	2.3409	1.3381	2.3586	2.9298	3.6761
C3	2.4756	1.4440		1.3330	3.6761	2.9298	2.3586	1.3381	2.3409	2.3197
C4	3.7049	2.4756	1.3330		4.7953	4.2624	2.8158	2.2903	1.3100	1.3116
F5	1.3116	2.3197	3.6761	4.7953		2.1827	2.6699	4.1273	5.1097	5.9752
F6	1.3100	2.3409	2.9298	4.2624	2.1827		3.5257	2.6270	5.1031	5.1097
F7	2.2903	1.3381	2.3586	2.8158	2.6699	3.5257		3.5527	2.6270	4.1273
F8	2.8158	2.3586	1.3381	2.2903	4.1273	2.6270	3.5527		3.5257	2.6699
F9	4.2624	2.9298	2.3409	1.3100	5.1097	5.1031	2.6270	3.5257		2.1827
F10	4.7953	3.6761	2.3197	1.3116	5.9752	5.1097	4.1273	2.6699	2.1827

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.065	C1	C2	F7	118.052
C2	C1	F5	122.593	C2	C1	F6	124.675
C2	C3	C4	126.065	C2	C3	F8	115.882
C3	C2	F7	115.882	C3	C4	F9	124.675
C3	C4	F10	122.593	C4	C3	F8	118.052
F5	C1	F6	112.732	F9	C4	F10	112.732

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.526
2	C	0.202
3	C	0.202
4	C	0.526
5	F	-0.230
6	F	-0.224
7	F	-0.275
8	F	-0.275
9	F	-0.224
10	F	-0.230

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	-53.388	-0.208	0.000
y	-0.208	-50.872	0.000
z	0.000	0.000	-48.155

Traceless
	x	y	z
x	-3.875	-0.208	0.000
y	-0.208	-0.101	0.000
z	0.000	0.000	3.975

Polar
3z²-r²	7.951
x²-y²	-2.516
xy	-0.208
xz	0.000
yz	0.000

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

	x	y	z
x	5.947	-0.114	0.000
y	-0.114	11.805	0.000
z	0.000	0.000	3.293

<r²> (average value of r²) Å²

<r²>	413.819
(<r²>)^1/2	20.343

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-751.189825
Energy at 298.15K	-751.191007
HF Energy	-751.189825
Nuclear repulsion energy	570.290744

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	1781	62.05
2	A	1452	1378	9.64
3	A	1408	1337	203.20
4	A	1188	1128	268.30
5	A	733	695	0.38
6	A	631	599	1.65
7	A	525	498	0.12
8	A	471	447	0.07
9	A	379	360	0.74
10	A	248	235	0.30
11	A	213	202	0.47
12	A	125	119	0.06
13	A	69	66	0.05
14	B	1860	1766	264.84
15	B	1403	1332	261.38
16	B	1263	1199	76.80
17	B	1010	958	176.40
18	B	629	597	4.40
19	B	591	561	1.30
20	B	557	528	4.97
21	B	401	381	3.73
22	B	296	281	3.29
23	B	206	195	3.51
24	B	109	104	0.37

Unscaled Zero Point Vibrational Energy (zpe) 8820.6 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 8373.4 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 B1B95/6-31G*

A	B	C
0.06549	0.03302	0.02432

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	0.071	1.535	-0.387
C2	0.225	0.686	0.626
C3	-0.225	-0.686	0.626
C4	-0.071	-1.535	-0.387
F5	0.544	2.755	-0.398
F6	-0.544	1.222	-1.503
F7	0.833	1.116	1.741
F8	-0.833	-1.116	1.741
F9	0.544	-1.222	-1.503
F10	-0.544	-2.755	-0.398

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3304	2.4593	3.0736	1.3085	1.3123	2.2984	3.5174	3.0115	4.3344
C2	1.3304		1.4446	2.4593	2.3304	2.3259	1.3403	2.3685	2.8763	3.6721
C3	2.4593	1.4446		1.3304	3.6721	2.8763	2.3685	1.3403	2.3259	2.3304
C4	3.0736	2.4593	1.3304		4.3344	3.0115	3.5174	2.2984	1.3123	1.3085
F5	1.3085	2.3304	3.6721	4.3344		2.1807	2.7103	4.6319	4.1277	5.6170
F6	1.3123	2.3259	2.8763	3.0115	2.1807		3.5252	4.0086	2.6745	4.1277
F7	2.2984	1.3403	2.3685	3.5174	2.7103	3.5252		2.7845	4.0086	4.6319
F8	3.5174	2.3685	1.3403	2.2984	4.6319	4.0086	2.7845		3.5252	2.7103
F9	3.0115	2.8763	2.3259	1.3123	4.1277	2.6745	4.0086	3.5252		2.1807
F10	4.3344	3.6721	2.3304	1.3085	5.6170	4.1277	4.6319	2.7103	2.1807

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.756	C1	C2	F7	118.763
C2	C1	F5	124.032	C2	C1	F6	123.314
C2	C3	C4	124.756	C2	C3	F8	116.480
C3	C2	F7	116.480	C3	C4	F9	123.314
C3	C4	F10	124.032	C4	C3	F8	118.763
F5	C1	F6	112.630	F9	C4	F10	112.630

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.518
2	C	0.207
3	C	0.207
4	C	0.518
5	F	-0.224
6	F	-0.228
7	F	-0.273
8	F	-0.273
9	F	-0.228
10	F	-0.224

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	-0.867	0.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.362	-1.377	0.000
y	-1.377	-50.874	0.000
z	0.000	0.000	-52.768

Traceless
	x	y	z
x	2.459	-1.377	0.000
y	-1.377	0.191	0.000
z	0.000	0.000	-2.650

Polar
3z²-r²	-5.301
x²-y²	1.512
xy	-1.377
xz	0.000
yz	0.000

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

	x	y	z
x	3.965	0.631	0.000
y	0.631	8.838	0.000
z	0.000	0.000	6.835

<r²> (average value of r²) Å²

<r²>	380.064
(<r²>)^1/2	19.495

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)