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 HF/Def2TZVPP

	hartrees
Energy at 0K	-748.324603
Energy at 298.15K
HF Energy	-748.324603
Nuclear repulsion energy	570.408081

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2039	1849	0.00
2	A_g	1559	1413	0.00
3	A_g	1464	1327	0.00
4	A_g	1298	1177	0.00
5	A_g	784	711	0.00
6	A_g	645	585	0.00
7	A_g	409	371	0.00
8	A_g	386	350	0.00
9	A_g	239	216	0.00
10	A_u	691	627	6.55
11	A_u	388	351	5.04
12	A_u	124	112	0.10
13	A_u	17i	15i	0.16
14	B_g	762	691	0.00
15	B_g	537	486	0.00
16	B_g	204	185	0.00
17	B_u	1961	1777	537.87
18	B_u	1497	1357	468.42
19	B_u	1334	1209	447.43
20	B_u	1057	958	357.55
21	B_u	689	624	7.87
22	B_u	549	498	3.57
23	B_u	318	288	6.97
24	B_u	146	133	0.83

Unscaled Zero Point Vibrational Energy (zpe) 9530.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 8638.6 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 HF/Def2TZVPP

A	B	C
0.08523	0.02843	0.02132

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.154	1.838
C2	0.463	0.565
C3	-0.463	-0.565
C4	-0.154	-1.838
F5	1.039	2.775
F6	-1.039	2.322
F7	1.743	0.245
F8	-1.743	-0.245
F9	1.039	-2.322
F10	-1.039	-2.775

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3101	2.4801	3.6881	1.2890	1.2874	2.2505	2.8169	4.2530	4.7641
C2	1.3101		1.4604	2.4801	2.2840	2.3120	1.3197	2.3502	2.9437	3.6615
C3	2.4801	1.4604		1.3101	3.6615	2.9437	2.3502	1.3197	2.3120	2.2840
C4	3.6881	2.4801	1.3101		4.7641	4.2530	2.8169	2.2505	1.2874	1.2890
F5	1.2890	2.2840	3.6615	4.7641		2.1264	2.6265	4.1058	5.0970	5.9257
F6	1.2874	2.3120	2.9437	4.2530	2.1264		3.4725	2.6618	5.0880	5.0970
F7	2.2505	1.3197	2.3502	2.8169	2.6265	3.4725		3.5210	2.6618	4.1058
F8	2.8169	2.3502	1.3197	2.2505	4.1058	2.6618	3.5210		3.4725	2.6265
F9	4.2530	2.9437	2.3120	1.2874	5.0970	5.0880	2.6618	3.4725		2.1264
F10	4.7641	3.6615	2.2840	1.2890	5.9257	5.0970	4.1058	2.6265	2.1264

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.983	C1	C2	F7	117.689
C2	C1	F5	122.982	C2	C1	F6	125.771
C2	C3	C4	126.983	C2	C3	F8	115.329
C3	C2	F7	115.329	C3	C4	F9	125.771
C3	C4	F10	122.982	C4	C3	F8	117.689
F5	C1	F6	111.247	F9	C4	F10	111.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.532
2	C	0.133
3	C	0.133
4	C	0.532
5	F	-0.212
6	F	-0.208
7	F	-0.244
8	F	-0.244
9	F	-0.208
10	F	-0.212

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	-56.441	-0.324	0.000
y	-0.324	-53.135	0.000
z	0.000	0.000	-48.938

Traceless
	x	y	z
x	-5.405	-0.324	0.000
y	-0.324	-0.445	0.000
z	0.000	0.000	5.850

Polar
3z²-r²	11.700
x²-y²	-3.307
xy	-0.324
xz	0.000
yz	0.000

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

	x	y	z
x	6.114	-0.281	0.000
y	-0.281	11.349	0.000
z	0.000	0.000	4.382

<r²> (average value of r²) Å²

<r²>	410.092
(<r²>)^1/2	20.251

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-748.327791
Energy at 298.15K	-748.329536
HF Energy	-748.327791
Nuclear repulsion energy	572.839751

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2024	1834	92.87
2	A	1528	1385	0.47
3	A	1476	1338	240.69
4	A	1259	1141	344.18
5	A	793	719	0.00
6	A	770	698	1.83
7	A	606	549	0.23
8	A	527	478	0.56
9	A	411	372	1.03
10	A	286	260	0.21
11	A	206	187	0.44
12	A	105	95	0.32
13	A	48	44	0.00
14	B	1997	1810	333.79
15	B	1494	1354	313.15
16	B	1321	1198	177.48
17	B	1081	980	236.07
18	B	745	676	5.68
19	B	693	628	9.94
20	B	626	568	3.50
21	B	475	431	4.60
22	B	326	295	5.57
23	B	229	208	3.82
24	B	120	109	0.31

Unscaled Zero Point Vibrational Energy (zpe) 9573.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 8677.5 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 HF/Def2TZVPP

A	B	C
0.06819	0.03103	0.02513

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.181	1.579	-0.356
C2	0.163	0.710	0.558
C3	-0.163	-0.710	0.558
C4	0.181	-1.579	-0.356
F5	0.163	2.819	-0.341
F6	-0.872	1.297	-1.405
F7	0.843	1.132	1.611
F8	-0.843	-1.132	1.611
F9	0.872	-1.297	-1.405
F10	-0.163	-2.819	-0.341

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3066	2.4649	3.1786	1.2867	1.2880	2.2618	3.4141	3.2378	4.3979
C2	1.3066		1.4578	2.4649	2.2918	2.2956	1.3225	2.3487	2.8959	3.6563
C3	2.4649	1.4578		1.3066	3.6563	2.8959	2.3487	1.3225	2.2956	2.2918
C4	3.1786	2.4649	1.3066		4.3979	3.2378	3.4141	2.2618	1.2880	1.2867
F5	1.2867	2.2918	3.6563	4.3979		2.1261	2.6676	4.5199	4.3104	5.6471
F6	1.2880	2.2956	2.8959	3.2378	2.1261		3.4737	3.8728	3.1267	4.3104
F7	2.2618	1.3225	2.3487	3.4141	2.6676	3.4737		2.8231	3.8728	4.5199
F8	3.4141	2.3487	1.3225	2.2618	4.5199	3.8728	2.8231		3.4737	2.6676
F9	3.2378	2.8959	2.2956	1.2880	4.3104	3.1267	3.8728	3.4737		2.1261
F10	4.3979	3.6563	2.2918	1.2867	5.6471	4.3104	4.5199	2.6676	2.1261

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.080	C1	C2	F7	118.691
C2	C1	F5	124.194	C2	C1	F6	124.445
C2	C3	C4	126.080	C2	C3	F8	115.206
C3	C2	F7	115.206	C3	C4	F9	124.445
C3	C4	F10	124.194	C4	C3	F8	118.691
F5	C1	F6	111.331	F9	C4	F10	111.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.497
2	C	0.178
3	C	0.178
4	C	0.497
5	F	-0.210
6	F	-0.216
7	F	-0.248
8	F	-0.248
9	F	-0.216
10	F	-0.210

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	-0.996	0.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.074	-1.827	0.000
y	-1.827	-53.279	0.000
z	0.000	0.000	-54.597

Traceless
	x	y	z
x	2.864	-1.827	0.000
y	-1.827	-0.444	0.000
z	0.000	0.000	-2.420

Polar
3z²-r²	-4.840
x²-y²	2.205
xy	-1.827
xz	0.000
yz	0.000

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

	x	y	z
x	5.011	-0.248	0.000
y	-0.248	8.634	0.000
z	0.000	0.000	6.809

<r²> (average value of r²) Å²

<r²>	381.431
(<r²>)^1/2	19.530

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)