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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	-751.403264
Energy at 298.15K	-751.404293
HF Energy	-751.403264
Nuclear repulsion energy	562.402486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1818	1755	0.00
2	A_g	1426	1377	0.00
3	A_g	1338	1291	0.00
4	A_g	1196	1154	0.00
5	A_g	717	692	0.00
6	A_g	586	565	0.00
7	A_g	376	362	0.00
8	A_g	345	333	0.00
9	A_g	212	205	0.00
10	A_u	536	517	1.56
11	A_u	342	330	2.67
12	A_u	108	104	0.03
13	A_u	18	17	0.09
14	B_g	608	587	0.00
15	B_g	472	455	0.00
16	B_g	178	172	0.00
17	B_u	1769	1707	369.93
18	B_u	1356	1308	381.78
19	B_u	1225	1182	246.46
20	B_u	964	930	262.66
21	B_u	616	594	3.80
22	B_u	490	473	2.83
23	B_u	274	264	4.35
24	B_u	132	127	0.63

Atom	x (Å)	y (Å)
C1	0.155	1.859
C2	0.468	0.556
C3	-0.468	-0.556
C4	-0.155	-1.859
F5	1.064	2.806
F6	-1.064	2.341
F7	1.767	0.222
F8	-1.767	-0.222
F9	1.064	-2.341
F10	-1.064	-2.806

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3403	2.4947	3.7316	1.3121	1.3103	2.2979	2.8327	4.2977	4.8215
C2	1.3403		1.4545	2.4947	2.3268	2.3523	1.3408	2.3669	2.9579	3.6945
C3	2.4947	1.4545		1.3403	3.6945	2.9579	2.3669	1.3408	2.3523	2.3268
C4	3.7316	2.4947	1.3403		4.8215	4.2977	2.8327	2.2979	1.3103	1.3121
F5	1.3121	2.3268	3.6945	4.8215		2.1776	2.6777	4.1446	5.1466	6.0009
F6	1.3103	2.3523	2.9579	4.2977	2.1776		3.5361	2.6576	5.1429	5.1466
F7	2.2979	1.3408	2.3669	2.8327	2.6777	3.5361		3.5615	2.6576	4.1446
F8	2.8327	2.3669	1.3408	2.2979	4.1446	2.6576	3.5615		3.5361	2.6777
F9	4.2977	2.9579	2.3523	1.3103	5.1466	5.1429	2.6576	3.5361		2.1776
F10	4.8215	3.6945	2.3268	1.3121	6.0009	5.1466	4.1446	2.6777	2.1776

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: TPSSh/6-31G(2df,p)

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	126.362	C1	C2	F7	117.979
C2	C1	F5	122.615	C2	C1	F6	125.105
C2	C3	C4	126.362	C2	C3	F8	115.659
C3	C2	F7	115.659	C3	C4	F9	125.105
C3	C4	F10	122.615	C4	C3	F8	117.979
F5	C1	F6	112.280	F9	C4	F10	112.280

	hartrees
Energy at 0K	-751.403283
Energy at 298.15K	-751.404357
HF Energy	-751.403283
Nuclear repulsion energy	566.954583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1815	1751	58.22
2	A	1389	1341	6.73
3	A	1352	1304	179.20
4	A	1152	1112	251.68
5	A	715	690	0.27
6	A	635	613	1.13
7	A	529	510	0.05
8	A	469	452	0.05
9	A	375	362	0.66
10	A	246	237	0.33
11	A	186	179	0.36
12	A	98	95	0.16
13	A	58	56	0.00
14	B	1792	1729	269.73
15	B	1346	1299	240.48
16	B	1211	1168	79.10
17	B	984	950	174.15
18	B	619	597	4.57
19	B	598	577	1.87
20	B	557	538	3.81
21	B	406	392	2.98
22	B	293	283	3.16
23	B	200	193	2.77
24	B	107	103	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.171	1.572	-0.372
C2	0.159	0.710	0.594
C3	-0.159	-0.710	0.594
C4	0.171	-1.572	-0.372
F5	0.151	2.842	-0.360
F6	-0.810	1.232	-1.465
F7	0.810	1.166	1.677
F8	-0.810	-1.166	1.677
F9	0.810	-1.232	-1.465
F10	-0.151	-2.842	-0.360

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3355	2.4781	3.1623	1.3100	1.3109	2.3073	3.4789	3.1650	4.4134
C2	1.3355		1.4557	2.4781	2.3350	2.3341	1.3435	2.3736	2.9040	3.6908
C3	2.4781	1.4557		1.3355	3.6908	2.9040	2.3736	1.3435	2.3341	2.3350
C4	3.1623	2.4781	1.3355		4.4134	3.1650	3.4789	2.3073	1.3109	1.3100
F5	1.3100	2.3350	3.6908	4.4134		2.1760	2.7184	4.5974	4.2715	5.6911
F6	1.3109	2.3341	2.9040	3.1650	2.1760		3.5352	3.9520	2.9486	4.2715
F7	2.3073	1.3435	2.3736	3.4789	2.7184	3.5352		2.8405	3.9520	4.5974
F8	3.4789	2.3736	1.3435	2.3073	4.5974	3.9520	2.8405		3.5352	2.7184
F9	3.1650	2.9040	2.3341	1.3109	4.2715	2.9486	3.9520	3.5352		2.1760
F10	4.4134	3.6908	2.3350	1.3100	5.6911	4.2715	4.5974	2.7184	2.1760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.146	C1	C2	F7	118.918
C2	C1	F5	123.928	C2	C1	F6	123.768
C2	C3	C4	125.146	C2	C3	F8	115.920
C3	C2	F7	115.920	C3	C4	F9	123.768
C3	C4	F10	123.928	C4	C3	F8	118.918
F5	C1	F6	112.255	F9	C4	F10	112.255

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)