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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-751.403841
Energy at 298.15K
HF Energy	-751.403841
Nuclear repulsion energy	564.271270

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1866	1785	0.00
2	A_g	1453	1390	0.00
3	A_g	1353	1294	0.00
4	A_g	1207	1155	0.00
5	A_g	731	699	0.00
6	A_g	597	571	0.00
7	A_g	384	367	0.00
8	A_g	356	341	0.00
9	A_g	221	212	0.00
10	A_u	578	553	2.55
11	A_u	350	335	3.88
12	A_u	111	107	0.04
13	A_u	16i	15i	0.12
14	B_g	653	625	0.00
15	B_g	482	461	0.00
16	B_g	181	173	0.00
17	B_u	1808	1730	431.41
18	B_u	1373	1313	467.10
19	B_u	1238	1184	305.44
20	B_u	978	936	310.42
21	B_u	632	604	3.91
22	B_u	503	481	3.44
23	B_u	291	278	5.12
24	B_u	137	131	0.77

Unscaled Zero Point Vibrational Energy (zpe) 8733.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8355.0 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 mPW1PW91/6-311G**

A	B	C
0.08268	0.02807	0.02095

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.152	1.850
C2	0.465	0.554
C3	-0.465	-0.554
C4	-0.152	-1.850
F5	1.061	2.792
F6	-1.061	2.335
F7	1.763	0.232
F8	-1.763	-0.232
F9	1.061	-2.335
F10	-1.061	-2.792

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3329	2.4827	3.7132	1.3091	1.3070	2.2837	2.8295	4.2829	4.7987
C2	1.3329		1.4467	2.4827	2.3161	2.3450	1.3384	2.3627	2.9505	3.6783
C3	2.4827	1.4467		1.3329	3.6783	2.9505	2.3627	1.3384	2.3450	2.3161
C4	3.7132	2.4827	1.3329		4.7987	4.2829	2.8295	2.2837	1.3070	1.3091
F5	1.3091	2.3161	3.6783	4.7987		2.1716	2.6550	4.1383	5.1273	5.9745
F6	1.3070	2.3450	2.9505	4.2829	2.1716		3.5219	2.6611	5.1299	5.1273
F7	2.2837	1.3384	2.3627	2.8295	2.6550	3.5219		3.5573	2.6611	4.1383
F8	2.8295	2.3627	1.3384	2.2837	4.1383	2.6611	3.5573		3.5219	2.6550
F9	4.2829	2.9505	2.3450	1.3070	5.1273	5.1299	2.6611	3.5219		2.1716
F10	4.7987	3.6783	2.3161	1.3091	5.9745	5.1273	4.1383	2.6550	2.1716

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.500	C1	C2	F7	117.494
C2	C1	F5	122.475	C2	C1	F6	125.313
C2	C3	C4	126.500	C2	C3	F8	116.006
C3	C2	F7	116.006	C3	C4	F9	125.313
C3	C4	F10	122.475	C4	C3	F8	117.494
F5	C1	F6	112.212	F9	C4	F10	112.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.479
2	C	0.042
3	C	0.042
4	C	0.479
5	F	-0.161
6	F	-0.155
7	F	-0.205
8	F	-0.205
9	F	-0.155
10	F	-0.161

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	-55.169	-0.282	0.000
y	-0.282	-52.240	0.000
z	0.000	0.000	-49.085

Traceless
	x	y	z
x	-4.507	-0.282	0.000
y	-0.282	-0.113	0.000
z	0.000	0.000	4.619

Polar
3z²-r²	9.239
x²-y²	-2.929
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	6.015	-0.095	0.000
y	-0.095	11.824	0.000
z	0.000	0.000	3.417

<r²> (average value of r²) Å²

<r²>	416.217
(<r²>)^1/2	20.401

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-751.405192
Energy at 298.15K	-751.406428
HF Energy	-751.405192
Nuclear repulsion energy	568.018277

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1863	1783	74.51
2	A	1418	1357	11.25
3	A	1366	1307	194.54
4	A	1165	1115	311.70
5	A	731	699	0.24
6	A	678	648	1.13
7	A	546	522	0.00
8	A	480	459	0.19
9	A	385	368	0.72
10	A	259	248	0.38
11	A	185	177	0.43
12	A	99	94	0.23
13	A	47	45	0.00
14	B	1835	1756	302.32
15	B	1364	1305	304.85
16	B	1221	1168	121.48
17	B	999	955	208.23
18	B	639	612	2.91
19	B	632	605	6.00
20	B	571	546	3.57
21	B	425	407	3.64
22	B	298	285	4.11
23	B	209	200	3.12
24	B	108	104	0.33

Unscaled Zero Point Vibrational Energy (zpe) 8761.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8382.1 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 mPW1PW91/6-311G**

A	B	C
0.06584	0.03149	0.02465

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	1.564	-0.371
C2	0.271	0.670	0.594
C3	-0.271	-0.670	0.594
C4	-0.090	-1.564	-0.371
F5	0.628	2.753	-0.375
F6	-0.628	1.344	-1.444
F7	0.992	1.026	1.670
F8	-0.992	-1.026	1.670
F9	0.628	-1.344	-1.444
F10	-0.628	-2.753	-0.375

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3284	2.4598	3.1324	1.3051	1.3092	2.2953	3.4703	3.1457	4.3756
C2	1.3284		1.4446	2.4598	2.3252	2.3275	1.3428	2.3717	2.8876	3.6688
C3	2.4598	1.4446		1.3284	3.6688	2.8876	2.3717	1.3428	2.3275	2.3252
C4	3.1324	2.4598	1.3284		4.3756	3.1457	3.4703	2.2953	1.3092	1.3051
F5	1.3051	2.3252	3.6688	4.3756		2.1690	2.7008	4.5916	4.2341	5.6469
F6	1.3092	2.3275	2.8876	3.1457	2.1690		3.5241	3.9298	2.9681	4.2341
F7	2.2953	1.3428	2.3717	3.4703	2.7008	3.5241		2.8538	3.9298	4.5916
F8	3.4703	2.3717	1.3428	2.2953	4.5916	3.9298	2.8538		3.5241	2.7008
F9	3.1457	2.8876	2.3275	1.3092	4.2341	2.9681	3.9298	3.5241		2.1690
F10	4.3756	3.6688	2.3252	1.3051	5.6469	4.2341	4.5916	2.7008	2.1690

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.959	C1	C2	F7	118.466
C2	C1	F5	123.988	C2	C1	F6	123.873
C2	C3	C4	124.959	C2	C3	F8	116.568
C3	C2	F7	116.568	C3	C4	F9	123.873
C3	C4	F10	123.988	C4	C3	F8	118.466
F5	C1	F6	112.128	F9	C4	F10	112.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.434
2	C	0.084
3	C	0.084
4	C	0.434
5	F	-0.153
6	F	-0.160
7	F	-0.206
8	F	-0.206
9	F	-0.160
10	F	-0.153

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	-0.954	0.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.069	-1.699	0.000
y	-1.699	-51.911	0.000
z	0.000	0.000	-53.983

Traceless
	x	y	z
x	1.878	-1.699	0.000
y	-1.699	0.615	0.000
z	0.000	0.000	-2.493

Polar
3z²-r²	-4.986
x²-y²	0.842
xy	-1.699
xz	0.000
yz	0.000

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

	x	y	z
x	4.340	0.676	0.000
y	0.676	8.794	0.000
z	0.000	0.000	6.666

<r²> (average value of r²) Å²

<r²>	384.281
(<r²>)^1/2	19.603

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)