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

	hartrees
Energy at 0K	-749.654064
Energy at 298.15K
HF Energy	-748.030397
Nuclear repulsion energy	560.460358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1913	1831	0.00
2	A_g	1490	1425	0.00
3	A_g	1385	1325	0.00
4	A_g	1216	1164	0.00
5	A_g	727	696	0.00
6	A_g	595	569	0.00
7	A_g	383	366	0.00
8	A_g	355	340	0.00
9	A_g	223	214	0.00
10	A_u	585	560	5.37
11	A_u	355	340	5.91
12	A_u	113	108	0.10
13	A_u	17i	16i	0.10
14	B_g	655	627	0.00
15	B_g	492	470	0.00
16	B_g	185	177	0.00
17	B_u	1850	1770	307.76
18	B_u	1409	1348	401.65
19	B_u	1256	1202	309.52
20	B_u	977	935	269.60
21	B_u	632	605	6.79
22	B_u	504	482	4.85
23	B_u	288	276	6.66
24	B_u	139	133	0.95

Atom	x (Å)	y (Å)
C1	0.158	1.864
C2	0.474	0.559
C3	-0.474	-0.559
C4	-0.158	-1.864
F5	1.066	2.817
F6	-1.066	2.345
F7	1.777	0.226
F8	-1.777	-0.226
F9	1.066	-2.345
F10	-1.066	-2.817

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3421	2.5042	3.7408	1.3168	1.3151	2.3030	2.8480	4.3051	4.8382
C2	1.3421		1.4667	2.5042	2.3340	2.3578	1.3449	2.3844	2.9637	3.7113
C3	2.5042	1.4667		1.3421	3.7113	2.9637	2.3844	1.3449	2.3578	2.3340
C4	3.7408	2.5042	1.3421		4.8382	4.3051	2.8480	2.3030	1.3151	1.3168
F5	1.3168	2.3340	3.7113	4.8382		2.1840	2.6869	4.1647	5.1616	6.0242
F6	1.3151	2.3578	2.9637	4.3051	2.1840		3.5457	2.6670	5.1511	5.1616
F7	2.3030	1.3449	2.3844	2.8480	2.6869	3.5457		3.5828	2.6670	4.1647
F8	2.8480	2.3844	1.3449	2.3030	4.1647	2.6670	3.5828		3.5457	2.6869
F9	4.3051	2.9637	2.3578	1.3151	5.1616	5.1511	2.6670	3.5457		2.1840
F10	4.8382	3.7113	2.3340	1.3168	6.0242	5.1616	4.1647	2.6869	2.1840

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CCD/cc-pVDZ

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	126.081	C1	C2	F7	117.987
C2	C1	F5	122.757	C2	C1	F6	125.077
C2	C3	C4	126.081	C2	C3	F8	115.933
C3	C2	F7	115.933	C3	C4	F9	125.077
C3	C4	F10	122.757	C4	C3	F8	117.987
F5	C1	F6	112.165	F9	C4	F10	112.165

	hartrees
Energy at 0K	-749.655091
Energy at 298.15K	-749.656347
HF Energy	-748.031382
Nuclear repulsion energy	564.727824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1908	1825	60.77
2	A	1464	1401	10.65
3	A	1402	1341	179.63
4	A	1177	1126	281.04
5	A	727	695	0.13
6	A	673	644	1.59
7	A	546	523	0.03
8	A	482	461	0.63
9	A	385	368	1.11
10	A	259	248	0.19
11	A	190	182	0.35
12	A	99	95	0.32
13	A	48	46	0.00
14	B	1883	1801	195.39
15	B	1405	1345	279.76
16	B	1253	1199	113.59
17	B	998	955	185.39
18	B	638	610	6.13
19	B	632	605	4.38
20	B	572	547	4.13
21	B	425	406	4.82
22	B	299	286	4.10
23	B	211	202	4.48
24	B	111	106	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	1.569	-0.375
C2	0.274	0.679	0.608
C3	-0.274	-0.679	0.608
C4	-0.093	-1.569	-0.375
F5	0.619	2.773	-0.388
F6	-0.619	1.325	-1.456
F7	0.995	1.034	1.689
F8	-0.995	-1.034	1.689
F9	0.619	-1.325	-1.456
F10	-0.619	-2.773	-0.388

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3384	2.4810	3.1438	1.3134	1.3173	2.3155	3.4958	3.1340	4.3997
C2	1.3384		1.4645	2.4810	2.3437	2.3400	1.3473	2.3903	2.8977	3.7016
C3	2.4810	1.4645		1.3384	3.7016	2.8977	2.3903	1.3473	2.3400	2.3437
C4	3.1438	2.4810	1.3384		4.3997	3.1340	3.4958	2.3155	1.3173	1.3134
F5	1.3134	2.3437	3.7016	4.3997		2.1840	2.7345	4.6268	4.2346	5.6816
F6	1.3173	2.3400	2.8977	3.1340	2.1840		3.5474	3.9498	2.9249	4.2346
F7	2.3155	1.3473	2.3903	3.4958	2.7345	3.5474		2.8698	3.9498	4.6268
F8	3.4958	2.3903	1.3473	2.3155	4.6268	3.9498	2.8698		3.5474	2.7345
F9	3.1340	2.8977	2.3400	1.3173	4.2346	2.9249	3.9498	3.5474		2.1840
F10	4.3997	3.7016	2.3437	1.3134	5.6816	4.2346	4.6268	2.7345	2.1840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.486	C1	C2	F7	119.124
C2	C1	F5	124.208	C2	C1	F6	123.551
C2	C3	C4	124.486	C2	C3	F8	116.388
C3	C2	F7	116.388	C3	C4	F9	123.551
C3	C4	F10	124.208	C4	C3	F8	119.124
F5	C1	F6	112.231	F9	C4	F10	112.231

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)