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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-738.102640
Energy at 298.15K	-738.102840
HF Energy	-737.758978
Nuclear repulsion energy	545.656447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1816	1584	0.00
2	A_g	1551	1352	0.00
3	A_g	1445	1260	0.00
4	A_g	1246	1086	0.00
5	A_g	717	625	0.00
6	A_g	557	485	0.00
7	A_g	373	325	0.00
8	A_g	322	281	0.00
9	A_g	174	152	0.00
10	A_u	492	429	4.31
11	A_u	323	282	2.41
12	A_u	112	98	0.01
13	A_u	30	26	0.02
14	B_g	556	485	0.00
15	B_g	448	390	0.00
16	B_g	181	158	0.00
17	B_u	1773	1546	116.82
18	B_u	1502	1309	72.53
19	B_u	1341	1169	91.66
20	B_u	981	855	67.01
21	B_u	606	528	7.45
22	B_u	457	398	3.50
23	B_u	258	225	2.31
24	B_u	103	89	0.33

Atom	x (Å)	y (Å)
C1	0.185	1.886
C2	0.522	0.548
C3	-0.522	-0.548
C4	-0.185	-1.886
F5	1.104	2.899
F6	-1.104	2.342
F7	1.847	0.161
F8	-1.847	-0.161
F9	1.104	-2.342
F10	-1.104	-2.899

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3800	2.5342	3.7899	1.3685	1.3671	2.3957	2.8838	4.3265	4.9560
C2	1.3800		1.5132	2.5342	2.4227	2.4213	1.3804	2.4725	2.9476	3.8115
C3	2.5342	1.5132		1.3800	3.8115	2.9476	2.4725	1.3804	2.4213	2.4227
C4	3.7899	2.5342	1.3800		4.9560	4.3265	2.8838	2.3957	1.3671	1.3685
F5	1.3685	2.4227	3.8115	4.9560		2.2777	2.8377	4.2513	5.2412	6.2052
F6	1.3671	2.4213	2.9476	4.3265	2.2777		3.6695	2.6104	5.1780	5.2412
F7	2.3957	1.3804	2.4725	2.8838	2.8377	3.6695		3.7077	2.6104	4.2513
F8	2.8838	2.4725	1.3804	2.3957	4.2513	2.6104	3.7077		3.6695	2.8377
F9	4.3265	2.9476	2.4213	1.3671	5.2412	5.1780	2.6104	3.6695		2.2777
F10	4.9560	3.8115	2.4227	1.3685	6.2052	5.2412	4.2513	2.8377	2.2777

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/STO-3G

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.242	C1	C2	F7	120.427
C2	C1	F5	123.643	C2	C1	F6	123.620
C2	C3	C4	122.242	C2	C3	F8	117.331
C3	C2	F7	117.331	C3	C4	F9	123.620
C3	C4	F10	123.643	C4	C3	F8	120.427
F5	C1	F6	112.737	F9	C4	F10	112.737

	hartrees
Energy at 0K	-738.100519
Energy at 298.15K	-738.100787
HF Energy	-737.756783
Nuclear repulsion energy	551.251653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1793	1564	26.26
2	A	1524	1328	0.95
3	A	1447	1262	70.10
4	A	1202	1048	49.84
5	A	706	615	0.14
6	A	579	505	0.99
7	A	478	417	0.38
8	A	440	384	0.23
9	A	364	318	1.82
10	A	236	206	0.05
11	A	193	168	0.09
12	A	109	95	0.08
13	A	44	38	0.02
14	B	1795	1565	56.40
15	B	1511	1318	62.55
16	B	1365	1190	17.60
17	B	1008	879	43.63
18	B	609	531	4.96
19	B	559	488	1.51
20	B	503	438	4.76
21	B	368	321	1.98
22	B	286	249	1.01
23	B	183	160	2.01
24	B	111	97	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.072	1.558	-0.415
C2	0.204	0.731	0.680
C3	-0.204	-0.731	0.680
C4	-0.072	-1.558	-0.415
F5	0.467	2.868	-0.427
F6	-0.467	1.162	-1.607
F7	0.727	1.231	1.858
F8	-0.727	-1.231	1.858
F9	0.467	-1.162	-1.607
F10	-0.467	-2.868	-0.427

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3793	2.5531	3.1203	1.3680	1.3668	2.3884	3.6861	2.9967	4.4591
C2	1.3793		1.5177	2.5531	2.4212	2.4225	1.3823	2.4703	2.9811	3.8248
C3	2.5531	1.5177		1.3793	3.8248	2.9811	2.4703	1.3823	2.4225	2.4212
C4	3.1203	2.5531	1.3793		4.4591	2.9967	3.6861	2.3884	1.3668	1.3680
F5	1.3680	2.4212	3.8248	4.4591		2.2749	2.8229	4.8425	4.1994	5.8115
F6	1.3668	2.4225	2.9811	2.9967	2.2749		3.6658	4.2194	2.5057	4.1994
F7	2.3884	1.3823	2.4703	3.6861	2.8229	3.6658		2.8591	4.2194	4.8425
F8	3.6861	2.4703	1.3823	2.3884	4.8425	4.2194	2.8591		3.6658	2.8229
F9	2.9967	2.9811	2.4225	1.3668	4.1994	2.5057	4.2194	3.6658		2.2749
F10	4.4591	3.8248	2.4212	1.3680	5.8115	4.1994	4.8425	2.8229	2.2749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.523	C1	C2	F7	119.733
C2	C1	F5	123.606	C2	C1	F6	123.813
C2	C3	C4	123.523	C2	C3	F8	116.743
C3	C2	F7	116.743	C3	C4	F9	123.813
C3	C4	F10	123.606	C4	C3	F8	119.733
F5	C1	F6	112.581	F9	C4	F10	112.581

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)