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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	-748.836796
Energy at 298.15K
HF Energy	-747.730933
Nuclear repulsion energy	545.908208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1823	1732	0.00
2	A_g	1390	1321	0.00
3	A_g	1267	1203	0.00
4	A_g	1135	1079	0.00
5	A_g	662	629	0.00
6	A_g	553	526	0.00
7	A_g	360	342	0.00
8	A_g	331	314	0.00
9	A_g	218	207	0.00
10	A_u	468	445	5.15
11	A_u	307	292	13.22
12	A_u	105	100	0.45
13	A_u	39i	37i	0.11
14	B_g	515	489	0.00
15	B_g	419	398	0.00
16	B_g	166	158	0.00
17	B_u	1754	1667	187.53
18	B_u	1281	1217	276.11
19	B_u	1148	1090	147.62
20	B_u	903	858	186.67
21	B_u	577	548	6.78
22	B_u	457	434	7.84
23	B_u	282	268	8.35
24	B_u	135	128	1.70

Atom	x (Å)	y (Å)
C1	0.156	1.882
C2	0.459	0.567
C3	-0.459	-0.567
C4	-0.156	-1.882
F5	1.118	2.866
F6	-1.118	2.399
F7	1.826	0.231
F8	-1.826	-0.231
F9	1.118	-2.399
F10	-1.118	-2.866

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3492	2.5244	3.7761	1.3757	1.3750	2.3477	2.8973	4.3873	4.9152
C2	1.3492		1.4583	2.5244	2.3915	2.4170	1.4079	2.4202	3.0382	3.7771
C3	2.5244	1.4583		1.3492	3.7771	3.0382	2.4202	1.4079	2.4170	2.3915
C4	3.7761	2.5244	1.3492		4.9152	4.3873	2.8973	2.3477	1.3750	1.3757
F5	1.3757	2.3915	3.7771	4.9152		2.2834	2.7279	4.2728	5.2648	6.1518
F6	1.3750	2.4170	3.0382	4.3873	2.2834		3.6557	2.7242	5.2933	5.2648
F7	2.3477	1.4079	2.4202	2.8973	2.7279	3.6557		3.6813	2.7242	4.2728
F8	2.8973	2.4202	1.4079	2.3477	4.2728	2.7242	3.6813		3.6557	2.7279
F9	4.3873	3.0382	2.4170	1.3750	5.2648	5.2933	2.7242	3.6557		2.2834
F10	4.9152	3.7771	2.3915	1.3757	6.1518	5.2648	4.2728	2.7279	2.2834

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2=FULL/6-31G

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	128.062	C1	C2	F7	116.736
C2	C1	F5	122.716	C2	C1	F6	125.064
C2	C3	C4	128.062	C2	C3	F8	115.202
C3	C2	F7	115.202	C3	C4	F9	125.064
C3	C4	F10	122.716	C4	C3	F8	116.736
F5	C1	F6	112.220	F9	C4	F10	112.220

	hartrees
Energy at 0K	-748.839286
Energy at 298.15K	-748.839957
HF Energy	-747.731488
Nuclear repulsion energy	548.980637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1823	1732	52.45
2	A	1368	1299	12.56
3	A	1283	1219	86.94
4	A	1084	1030	178.93
5	A	663	630	0.24
6	A	619	588	0.78
7	A	481	457	0.33
8	A	435	413	2.19
9	A	360	342	2.28
10	A	244	232	0.03
11	A	171	163	0.53
12	A	91	86	0.72
13	A	31	30	0.01
14	B	1776	1687	132.78
15	B	1281	1217	190.14
16	B	1150	1092	78.74
17	B	917	871	133.38
18	B	580	551	5.90
19	B	559	531	2.03
20	B	498	473	8.11
21	B	388	369	8.46
22	B	273	259	7.32
23	B	198	188	5.84
24	B	102	97	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.189	1.599	-0.364
C2	0.162	0.709	0.582
C3	-0.162	-0.709	0.582
C4	0.189	-1.599	-0.364
F5	0.162	2.924	-0.357
F6	-0.926	1.256	-1.478
F7	0.894	1.184	1.690
F8	-0.894	-1.184	1.690
F9	0.926	-1.256	-1.478
F10	-0.162	-2.924	-0.357

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3457	2.4952	3.2206	1.3702	1.3784	2.3588	3.5305	3.2612	4.5229
C2	1.3457		1.4554	2.4952	2.4052	2.3928	1.4098	2.4348	2.9477	3.7665
C3	2.4952	1.4554		1.3457	3.7665	2.9477	2.4348	1.4098	2.3928	2.4052
C4	3.2206	2.4952	1.3457		4.5229	3.2612	3.5305	2.3588	1.3784	1.3702
F5	1.3702	2.4052	3.7665	4.5229		2.2847	2.7839	4.7096	4.3944	5.8563
F6	1.3784	2.3928	2.9477	3.2612	2.2847		3.6535	3.9987	3.1212	4.3944
F7	2.3588	1.4098	2.4348	3.5305	2.7839	3.6535		2.9675	3.9987	4.7096
F8	3.5305	2.4348	1.4098	2.3588	4.7096	3.9987	2.9675		3.6535	2.7839
F9	3.2612	2.9477	2.3928	1.3784	4.3944	3.1212	3.9987	3.6535		2.2847
F10	4.5229	3.7665	2.4052	1.3702	5.8563	4.3944	4.7096	2.7839	2.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.901	C1	C2	F7	117.727
C2	C1	F5	124.645	C2	C1	F6	122.891
C2	C3	C4	125.901	C2	C3	F8	116.365
C3	C2	F7	116.365	C3	C4	F9	122.891
C3	C4	F10	124.645	C4	C3	F8	117.727
F5	C1	F6	112.448	F9	C4	F10	112.448

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)