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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	-749.953842
Energy at 298.15K
HF Energy	-748.037656
Nuclear repulsion energy	564.622174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1863	1759	0.00
2	A_g	1471	1389	0.00
3	A_g	1382	1305	0.00
4	A_g	1221	1154	0.00
5	A_g	727	687	0.00
6	A_g	596	563	0.00
7	A_g	383	362	0.00
8	A_g	353	333	0.00
9	A_g	222	210	0.00
10	A_u	557	526	3.01
11	A_u	349	329	3.40
12	A_u	110	104	0.05
13	A_u	17i	16i	0.09
14	B_g	614	580	0.00
15	B_g	484	457	0.00
16	B_g	184	174	0.00
17	B_u	1803	1703	326.37
18	B_u	1399	1322	374.87
19	B_u	1259	1189	249.77
20	B_u	979	924	228.96
21	B_u	629	594	5.68
22	B_u	503	475	3.25
23	B_u	284	268	5.16
24	B_u	139	131	0.69

Atom	x (Å)	y (Å)
C1	0.156	1.849
C2	0.471	0.549
C3	-0.471	-0.549
C4	-0.156	-1.849
F5	1.061	2.794
F6	-1.061	2.322
F7	1.765	0.218
F8	-1.765	-0.218
F9	1.061	-2.322
F10	-1.061	-2.794

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3377	2.4793	3.7118	1.3079	1.3058	2.2909	2.8228	4.2685	4.8003
C2	1.3377		1.4476	2.4793	2.3210	2.3434	1.3355	2.3648	2.9313	3.6777
C3	2.4793	1.4476		1.3377	3.6777	2.9313	2.3648	1.3355	2.3434	2.3210
C4	3.7118	2.4793	1.3377		4.8003	4.2685	2.8228	2.2909	1.3058	1.3079
F5	1.3079	2.3210	3.6777	4.8003		2.1734	2.6703	4.1306	5.1164	5.9774
F6	1.3058	2.3434	2.9313	4.2685	2.1734		3.5232	2.6366	5.1062	5.1164
F7	2.2909	1.3355	2.3648	2.8228	2.6703	3.5232		3.5575	2.6366	4.1306
F8	2.8228	2.3648	1.3355	2.2909	4.1306	2.6366	3.5575		3.5232	2.6703
F9	4.2685	2.9313	2.3434	1.3058	5.1164	5.1062	2.6366	3.5232		2.1734
F10	4.8003	3.6777	2.3210	1.3079	5.9774	5.1164	4.1306	2.6703	2.1734

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/6-31G(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	125.737	C1	C2	F7	117.960
C2	C1	F5	122.630	C2	C1	F6	124.858
C2	C3	C4	125.737	C2	C3	F8	116.303
C3	C2	F7	116.303	C3	C4	F9	124.858
C3	C4	F10	122.630	C4	C3	F8	117.960
F5	C1	F6	112.512	F9	C4	F10	112.512

	hartrees
Energy at 0K	-749.955497
Energy at 298.15K	-749.956717
HF Energy	-748.038665
Nuclear repulsion energy	570.177046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1852	1750	57.10
2	A	1444	1364	22.68
3	A	1400	1323	157.87
4	A	1182	1116	237.30
5	A	726	685	0.25
6	A	649	613	1.77
7	A	544	514	0.01
8	A	481	454	0.14
9	A	384	363	0.78
10	A	251	237	0.28
11	A	194	183	0.32
12	A	100	95	0.14
13	A	63	59	0.00
14	B	1829	1728	220.80
15	B	1392	1315	254.17
16	B	1252	1182	80.92
17	B	1002	946	148.32
18	B	633	598	5.56
19	B	614	580	2.17
20	B	571	539	3.40
21	B	417	394	3.39
22	B	298	281	3.64
23	B	208	197	3.29
24	B	108	102	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	1.538	-0.379
C2	0.256	0.676	0.625
C3	-0.256	-0.676	0.625
C4	-0.085	-1.538	-0.379
F5	0.598	2.736	-0.411
F6	-0.598	1.256	-1.458
F7	0.944	1.066	1.704
F8	-0.944	-1.066	1.704
F9	0.598	-1.256	-1.458
F10	-0.598	-2.736	-0.411

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3344	2.4542	3.0798	1.3042	1.3078	2.3021	3.4898	3.0385	4.3281
C2	1.3344		1.4450	2.4542	2.3317	2.3252	1.3380	2.3744	2.8618	3.6666
C3	2.4542	1.4450		1.3344	3.6666	2.8618	2.3744	1.3380	2.3252	2.3317
C4	3.0798	2.4542	1.3344		4.3281	3.0385	3.4898	2.3021	1.3078	1.3042
F5	1.3042	2.3317	3.6666	4.3281		2.1719	2.7172	4.6163	4.1275	5.6016
F6	1.3078	2.3252	2.8618	3.0385	2.1719		3.5234	3.9386	2.7828	4.1275
F7	2.3021	1.3380	2.3744	3.4898	2.7172	3.5234		2.8483	3.9386	4.6163
F8	3.4898	2.3744	1.3380	2.3021	4.6163	3.9386	2.8483		3.5234	2.7172
F9	3.0385	2.8618	2.3252	1.3078	4.1275	2.7828	3.9386	3.5234		2.1719
F10	4.3281	3.6666	2.3317	1.3042	5.6016	4.1275	4.6163	2.7172	2.1719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.970	C1	C2	F7	118.958
C2	C1	F5	124.184	C2	C1	F6	123.291
C2	C3	C4	123.970	C2	C3	F8	117.071
C3	C2	F7	117.071	C3	C4	F9	123.291
C3	C4	F10	124.184	C4	C3	F8	118.958
F5	C1	F6	112.510	F9	C4	F10	112.510

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)