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 B3LYP/3-21G

	hartrees
Energy at 0K	-747.291470
Energy at 298.15K	-747.292662
HF Energy	-747.291470
Nuclear repulsion energy	558.595494

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1840	1775	0.00
2	A_g	1449	1399	0.00
3	A_g	1351	1304	0.00
4	A_g	1213	1170	0.00
5	A_g	707	682	0.00
6	A_g	588	567	0.00
7	A_g	371	358	0.00
8	A_g	341	329	0.00
9	A_g	217	210	0.00
10	A_u	605	584	3.34
11	A_u	356	344	4.87
12	A_u	119	115	0.03
13	A_u	17	16	0.03
14	B_g	771	744	0.00
15	B_g	489	472	0.00
16	B_g	178	171	0.00
17	B_u	1803	1740	247.37
18	B_u	1365	1317	267.04
19	B_u	1244	1201	166.62
20	B_u	957	924	195.61
21	B_u	607	586	2.48
22	B_u	475	459	3.52
23	B_u	279	269	5.76
24	B_u	136	131	1.44

Unscaled Zero Point Vibrational Energy (zpe) 8738.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 8431.9 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 B3LYP/3-21G

A	B	C
0.07882	0.02826	0.02080

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.164	1.830
C2	0.477	0.536
C3	-0.477	-0.536
C4	-0.164	-1.830
F5	1.091	2.809
F6	-1.091	2.310
F7	1.799	0.174
F8	-1.799	-0.174
F9	1.091	-2.310
F10	-1.091	-2.809

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3311	2.4519	3.6749	1.3477	1.3435	2.3267	2.8054	4.2422	4.8057
C2	1.3311		1.4360	2.4519	2.3538	2.3673	1.3700	2.3844	2.9114	3.6945
C3	2.4519	1.4360		1.3311	3.6945	2.9114	2.3844	1.3700	2.3673	2.3538
C4	3.6749	2.4519	1.3311		4.8057	4.2422	2.8054	2.3267	1.3435	1.3477
F5	1.3477	2.3538	3.6945	4.8057		2.2380	2.7280	4.1530	5.1185	6.0263
F6	1.3435	2.3673	2.9114	4.2422	2.2380		3.5930	2.5828	5.1086	5.1185
F7	2.3267	1.3700	2.3844	2.8054	2.7280	3.5930		3.6142	2.5828	4.1530
F8	2.8054	2.3844	1.3700	2.3267	4.1530	2.5828	3.6142		3.5930	2.7280
F9	4.2422	2.9114	2.3673	1.3435	5.1185	5.1086	2.5828	3.5930		2.2380
F10	4.8057	3.6945	2.3538	1.3477	6.0263	5.1185	4.1530	2.7280	2.2380

picture of perfluorobutadiene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.724	C1	C2	F7	118.931
C2	C1	F5	122.961	C2	C1	F6	124.518
C2	C3	C4	124.724	C2	C3	F8	116.345
C3	C2	F7	116.345	C3	C4	F9	124.518
C3	C4	F10	122.961	C4	C3	F8	118.931
F5	C1	F6	112.521	F9	C4	F10	112.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.604
2	C	0.143
3	C	0.143
4	C	0.604
5	F	-0.248
6	F	-0.243
7	F	-0.255
8	F	-0.255
9	F	-0.243
10	F	-0.248

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	-55.122	-0.042	0.000
y	-0.042	-53.238	0.000
z	0.000	0.000	-48.647

Traceless
	x	y	z
x	-4.180	-0.042	0.000
y	-0.042	-1.353	0.000
z	0.000	0.000	5.533

Polar
3z²-r²	11.066
x²-y²	-1.884
xy	-0.042
xz	0.000
yz	0.000

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

	x	y	z
x	5.513	-0.144	0.000
y	-0.144	11.147	0.000
z	0.000	0.000	1.988

<r²> (average value of r²) Å²

<r²>	419.037
(<r²>)^1/2	20.470

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-747.285407
Energy at 298.15K	-747.286576
HF Energy	-747.285407
Nuclear repulsion energy	564.832819

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1821	1757	51.09
2	A	1394	1346	21.34
3	A	1372	1324	112.90
4	A	1149	1109	170.34
5	A	710	686	0.04
6	A	690	666	1.37
7	A	522	504	0.19
8	A	462	446	0.14
9	A	373	360	1.18
10	A	254	245	0.37
11	A	201	194	0.42
12	A	120	116	0.27
13	A	60	58	0.02
14	B	1812	1748	170.47
15	B	1351	1304	178.62
16	B	1236	1193	47.80
17	B	971	937	115.56
18	B	608	586	3.61
19	B	602	581	3.37
20	B	556	536	2.23
21	B	385	371	3.82
22	B	300	289	2.80
23	B	206	199	4.93
24	B	114	110	0.58

Unscaled Zero Point Vibrational Energy (zpe) 8635.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 8332.1 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 B3LYP/3-21G

A	B	C
0.06305	0.03335	0.02399

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	1.505	-0.392
C2	0.224	0.685	0.644
C3	-0.224	-0.685	0.644
C4	-0.077	-1.505	-0.392
F5	0.541	2.766	-0.431
F6	-0.541	1.146	-1.532
F7	0.809	1.154	1.795
F8	-0.809	-1.154	1.795
F9	0.541	-1.146	-1.532
F10	-0.541	-2.766	-0.431

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3291	2.4415	3.0142	1.3442	1.3461	2.3325	3.5555	2.9230	4.3160
C2	1.3291		1.4420	2.4415	2.3635	2.3525	1.3738	2.4037	2.8618	3.6950
C3	2.4415	1.4420		1.3291	3.6950	2.8618	2.4037	1.3738	2.3525	2.3635
C4	3.0142	2.4415	1.3291		4.3160	2.9230	3.5555	2.3325	1.3461	1.3442
F5	1.3442	2.3635	3.6950	4.3160		2.2380	2.7611	4.7063	4.0643	5.6373
F6	1.3461	2.3525	2.8618	2.9230	2.2380		3.5908	4.0540	2.5343	4.0643
F7	2.3325	1.3738	2.4037	3.5555	2.7611	3.5908		2.8199	4.0540	4.7063
F8	3.5555	2.4037	1.3738	2.3325	4.7063	4.0540	2.8199		3.5908	2.7611
F9	2.9230	2.8618	2.3525	1.3461	4.0643	2.5343	4.0540	3.5908		2.2380
F10	4.3160	3.6950	2.3635	1.3442	5.6373	4.0643	4.7063	2.7611	2.2380

picture of perfluorobutadiene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.495	C1	C2	F7	119.291
C2	C1	F5	124.281	C2	C1	F6	123.125
C2	C3	C4	123.495	C2	C3	F8	117.203
C3	C2	F7	117.203	C3	C4	F9	123.125
C3	C4	F10	124.281	C4	C3	F8	119.291
F5	C1	F6	112.586	F9	C4	F10	112.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.580
2	C	0.168
3	C	0.168
4	C	0.580
5	F	-0.246
6	F	-0.249
7	F	-0.254
8	F	-0.254
9	F	-0.249
10	F	-0.246

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	-0.660	0.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.016	-1.627	0.000
y	-1.627	-52.960	0.000
z	0.000	0.000	-54.544

Traceless
	x	y	z
x	3.736	-1.627	0.000
y	-1.627	-0.681	0.000
z	0.000	0.000	-3.056

Polar
3z²-r²	-6.111
x²-y²	2.944
xy	-1.627
xz	0.000
yz	0.000

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

	x	y	z
x	2.841	0.862	0.000
y	0.862	8.119	0.000
z	0.000	0.000	6.347

<r²> (average value of r²) Å²

<r²>	384.395
(<r²>)^1/2	19.606

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)