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 B3PW91/3-21G

	hartrees
Energy at 0K	-747.025020
Energy at 298.15K	-747.026263
HF Energy	-747.025020
Nuclear repulsion energy	559.007023

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1849	1777	0.00
2	A_g	1463	1406	0.00
3	A_g	1367	1314	0.00
4	A_g	1222	1175	0.00
5	A_g	711	684	0.00
6	A_g	591	568	0.00
7	A_g	373	358	0.00
8	A_g	343	329	0.00
9	A_g	224	216	0.00
10	A_u	610	586	3.85
11	A_u	358	344	4.73
12	A_u	118	114	0.02
13	A_u	16	15	0.04
14	B_g	773	743	0.00
15	B_g	494	475	0.00
16	B_g	178	171	0.00
17	B_u	1811	1740	256.32
18	B_u	1381	1328	275.44
19	B_u	1256	1208	167.54
20	B_u	964	927	195.79
21	B_u	611	587	2.80
22	B_u	479	461	3.73
23	B_u	282	271	5.66
24	B_u	143	137	1.41

Unscaled Zero Point Vibrational Energy (zpe) 8807.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8466.2 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 B3PW91/3-21G

A	B	C
0.07915	0.02823	0.02081

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.161	1.832
C2	0.475	0.537
C3	-0.475	-0.537
C4	-0.161	-1.832
F5	1.088	2.806
F6	-1.088	2.317
F7	1.796	0.183
F8	-1.796	-0.183
F9	1.088	-2.317
F10	-1.088	-2.806

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3318	2.4529	3.6772	1.3449	1.3401	2.3213	2.8085	4.2504	4.8024
C2	1.3318		1.4348	2.4529	2.3495	2.3686	1.3670	2.3825	2.9190	3.6905
C3	2.4529	1.4348		1.3318	3.6905	2.9190	2.3825	1.3670	2.3686	2.3495
C4	3.6772	2.4529	1.3318		4.8024	4.2504	2.8085	2.3213	1.3401	1.3449
F5	1.3449	2.3495	3.6905	4.8024		2.2310	2.7159	4.1533	5.1220	6.0184
F6	1.3401	2.3686	2.9190	4.2504	2.2310		3.5871	2.5979	5.1189	5.1220
F7	2.3213	1.3670	2.3825	2.8085	2.7159	3.5871		3.6098	2.5979	4.1533
F8	2.8085	2.3825	1.3670	2.3213	4.1533	2.5979	3.6098		3.5871	2.7159
F9	4.2504	2.9190	2.3686	1.3401	5.1220	5.1189	2.5979	3.5871		2.2310
F10	4.8024	3.6905	2.3495	1.3449	6.0184	5.1220	4.1533	2.7159	2.2310

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.860	C1	C2	F7	118.664
C2	C1	F5	122.749	C2	C1	F6	124.869
C2	C3	C4	124.860	C2	C3	F8	116.476
C3	C2	F7	116.476	C3	C4	F9	124.869
C3	C4	F10	122.749	C4	C3	F8	118.664
F5	C1	F6	112.382	F9	C4	F10	112.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.619
2	C	0.136
3	C	0.136
4	C	0.619
5	F	-0.252
6	F	-0.246
7	F	-0.257
8	F	-0.257
9	F	-0.246
10	F	-0.252

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	-55.172	-0.102	0.000
y	-0.102	-53.170	0.000
z	0.000	0.000	-48.781

Traceless
	x	y	z
x	-4.197	-0.102	0.000
y	-0.102	-1.193	0.000
z	0.000	0.000	5.390

Polar
3z²-r²	10.781
x²-y²	-2.002
xy	-0.102
xz	0.000
yz	0.000

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

	x	y	z
x	5.489	-0.146	0.000
y	-0.146	11.131	0.000
z	0.000	0.000	2.004

<r²> (average value of r²) Å²

<r²>	419.001
(<r²>)^1/2	20.470

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-747.019328
Energy at 298.15K	-747.020467
HF Energy	-747.019328
Nuclear repulsion energy	564.697648

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1835	1764	55.70
2	A	1408	1354	23.69
3	A	1387	1333	113.08
4	A	1158	1113	171.42
5	A	716	688	0.03
6	A	694	667	1.47
7	A	534	513	0.07
8	A	465	447	0.24
9	A	375	360	1.17
10	A	254	244	0.39
11	A	189	182	0.37
12	A	106	102	0.33
13	A	50	48	0.00
14	B	1820	1750	180.88
15	B	1369	1315	188.48
16	B	1244	1196	58.51
17	B	978	940	118.01
18	B	615	591	4.88
19	B	607	584	2.98
20	B	558	536	2.66
21	B	395	380	3.75
22	B	298	286	3.08
23	B	206	198	4.45
24	B	112	107	0.53

Unscaled Zero Point Vibrational Energy (zpe) 8684.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8347.8 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 B3PW91/3-21G

A	B	C
0.06311	0.03288	0.02433

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	1.508	-0.384
C2	0.250	0.675	0.638
C3	-0.250	-0.675	0.638
C4	-0.086	-1.508	-0.384
F5	0.593	2.749	-0.434
F6	-0.593	1.187	-1.497
F7	0.903	1.113	1.762
F8	-0.903	-1.113	1.762
F9	0.593	-1.187	-1.497
F10	-0.593	-2.749	-0.434

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3290	2.4344	3.0217	1.3412	1.3426	2.3301	3.5293	2.9598	4.3117
C2	1.3290		1.4400	2.4344	2.3599	2.3519	1.3715	2.4064	2.8538	3.6860
C3	2.4344	1.4400		1.3290	3.6860	2.8538	2.4064	1.3715	2.3519	2.3599
C4	3.0217	2.4344	1.3290		4.3117	2.9598	3.5293	2.3301	1.3426	1.3412
F5	1.3412	2.3599	3.6860	4.3117		2.2304	2.7562	4.6881	4.0771	5.6247
F6	1.3426	2.3519	2.8538	2.9598	2.2304		3.5865	4.0008	2.6534	4.0771
F7	2.3301	1.3715	2.4064	3.5293	2.7562	3.5865		2.8669	4.0008	4.6881
F8	3.5293	2.4064	1.3715	2.3301	4.6881	4.0008	2.8669		3.5865	2.7562
F9	2.9598	2.8538	2.3519	1.3426	4.0771	2.6534	4.0008	3.5865		2.2304
F10	4.3117	3.6860	2.3599	1.3412	5.6247	4.0771	4.6881	2.7562	2.2304

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.028	C1	C2	F7	119.264
C2	C1	F5	124.211	C2	C1	F6	123.360
C2	C3	C4	123.028	C2	C3	F8	117.699
C3	C2	F7	117.699	C3	C4	F9	123.360
C3	C4	F10	124.211	C4	C3	F8	119.264
F5	C1	F6	112.421	F9	C4	F10	112.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.596
2	C	0.159
3	C	0.159
4	C	0.596
5	F	-0.249
6	F	-0.252
7	F	-0.254
8	F	-0.254
9	F	-0.252
10	F	-0.249

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	-0.704	0.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.460	-1.729	0.000
y	-1.729	-52.776	0.000
z	0.000	0.000	-54.375

Traceless
	x	y	z
x	3.116	-1.729	0.000
y	-1.729	-0.359	0.000
z	0.000	0.000	-2.757

Polar
3z²-r²	-5.514
x²-y²	2.316
xy	-1.729
xz	0.000
yz	0.000

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

	x	y	z
x	3.041	0.903	0.000
y	0.903	7.995	0.000
z	0.000	0.000	6.232

<r²> (average value of r²) Å²

<r²>	383.728
(<r²>)^1/2	19.589

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)