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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	-748.939795
Energy at 298.15K
HF Energy	-747.897950
Nuclear repulsion energy	541.405800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1776	1714	0.00
2	A_g	1332	1286	0.00
3	A_g	1185	1144	0.00
4	A_g	1076	1038	0.00
5	A_g	635	613	0.00
6	A_g	533	515	0.00
7	A_g	350	337	0.00
8	A_g	320	309	0.00
9	A_g	208	201	0.00
10	A_u	495	478	5.46
11	A_u	307	297	13.01
12	A_u	106	103	0.50
13	A_u	39i	37i	0.13
14	B_g	580	560	0.00
15	B_g	417	402	0.00
16	B_g	166	160	0.00
17	B_u	1704	1645	200.07
18	B_u	1194	1153	338.59
19	B_u	1084	1046	148.03
20	B_u	859	829	202.63
21	B_u	560	540	6.29
22	B_u	439	424	11.03
23	B_u	270	260	9.63
24	B_u	128	123	1.77

Atom	x (Å)	y (Å)
C1	0.158	1.900
C2	0.464	0.573
C3	-0.464	-0.573
C4	-0.158	-1.900
F5	1.121	2.894
F6	-1.121	2.427
F7	1.840	0.233
F8	-1.840	-0.233
F9	1.121	-2.427
F10	-1.121	-2.894

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3614	2.5498	3.8126	1.3843	1.3827	2.3686	2.9223	4.4330	4.9614
C2	1.3614		1.4743	2.5498	2.4122	2.4386	1.4183	2.4408	3.0716	3.8121
C3	2.5498	1.4743		1.3614	3.8121	3.0716	2.4408	1.4183	2.4386	2.4122
C4	3.8126	2.5498	1.3614		4.9614	4.4330	2.9223	2.3686	1.3827	1.3843
F5	1.3843	2.4122	3.8121	4.9614		2.2892	2.7569	4.3064	5.3215	6.2071
F6	1.3827	2.4386	3.0716	4.4330	2.2892		3.6854	2.7559	5.3470	5.3215
F7	2.3686	1.4183	2.4408	2.9223	2.7569	3.6854		3.7100	2.7559	4.3064
F8	2.9223	2.4408	1.4183	2.3686	4.3064	2.7559	3.7100		3.6854	2.7569
F9	4.4330	3.0716	2.4386	1.3827	5.3215	5.3470	2.7559	3.6854		2.2892
F10	4.9614	3.8121	2.4122	1.3843	6.2071	5.3215	4.3064	2.7569	2.2892

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/SDD

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	128.054	C1	C2	F7	116.871
C2	C1	F5	122.934	C2	C1	F6	125.415
C2	C3	C4	128.054	C2	C3	F8	115.076
C3	C2	F7	115.076	C3	C4	F9	125.415
C3	C4	F10	122.934	C4	C3	F8	116.871
F5	C1	F6	111.651	F9	C4	F10	111.651

	hartrees
Energy at 0K	-748.943320
Energy at 298.15K	-748.943848
HF Energy	-747.899706
Nuclear repulsion energy	543.544820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1780	1718	54.61
2	A	1312	1267	20.64
3	A	1196	1154	84.26
4	A	1029	993	200.60
5	A	639	617	0.01
6	A	606	585	1.48
7	A	479	462	0.67
8	A	422	407	2.22
9	A	351	339	2.77
10	A	241	232	0.00
11	A	170	164	0.72
12	A	90	87	0.90
13	A	30	29	0.00
14	B	1724	1664	139.63
15	B	1191	1150	230.94
16	B	1079	1042	108.15
17	B	873	842	148.27
18	B	577	557	1.61
19	B	562	543	8.49
20	B	496	478	7.51
21	B	387	373	9.67
22	B	266	257	7.68
23	B	190	184	6.05
24	B	101	98	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	1.637	-0.355
C2	0.317	0.663	0.570
C3	-0.317	-0.663	0.570
C4	-0.119	-1.637	-0.355
F5	0.740	2.866	-0.357
F6	-0.740	1.489	-1.435
F7	1.204	0.935	1.648
F8	-1.204	-0.935	1.648
F9	0.740	-1.489	-1.435
F10	-0.740	-2.866	-0.357

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3577	2.5167	3.2824	1.3772	1.3880	2.3827	3.5177	3.3653	4.5844
C2	1.3577		1.4696	2.5167	2.4278	2.4126	1.4216	2.4552	2.9715	3.7989
C3	2.5167	1.4696		1.3577	3.7989	2.9715	2.4552	1.4216	2.4126	2.4278
C4	3.2824	2.5167	1.3577		4.5844	3.3653	3.5177	2.3827	1.3880	1.3772
F5	1.3772	2.4278	3.7989	4.5844		2.2907	2.8219	4.7167	4.4871	5.9206
F6	1.3880	2.4126	2.9715	3.3653	2.2907		3.6859	3.9488	3.3262	4.4871
F7	2.3827	1.4216	2.4552	3.5177	2.8219	3.6859		3.0489	3.9488	4.7167
F8	3.5177	2.4552	1.4216	2.3827	4.7167	3.9488	3.0489		3.6859	2.8219
F9	3.3653	2.9715	2.4126	1.3880	4.4871	3.3262	3.9488	3.6859		2.2907
F10	4.5844	3.7989	2.4278	1.3772	5.9206	4.4871	4.7167	2.8219	2.2907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.741	C1	C2	F7	118.014
C2	C1	F5	125.167	C2	C1	F6	122.962
C2	C3	C4	125.741	C2	C3	F8	116.242
C3	C2	F7	116.242	C3	C4	F9	122.962
C3	C4	F10	125.167	C4	C3	F8	118.014
F5	C1	F6	111.867	F9	C4	F10	111.867

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)