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

	hartrees
Energy at 0K	-744.814989
Energy at 298.15K	-744.816477
HF Energy	-743.948968
Nuclear repulsion energy	560.926916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1990	1851	0.00
2	A_g	1523	1417	0.00
3	A_g	1429	1330	0.00
4	A_g	1271	1183	0.00
5	A_g	736	685	0.00
6	A_g	615	572	0.00
7	A_g	386	359	0.00
8	A_g	355	331	0.00
9	A_g	235	219	0.00
10	A_u	660	614	14.61
11	A_u	373	347	13.25
12	A_u	127	119	0.21
13	A_u	13	12	0.06
14	B_g	805	749	0.00
15	B_g	526	490	0.00
16	B_g	194	181	0.00
17	B_u	1932	1797	258.24
18	B_u	1453	1352	274.63
19	B_u	1302	1212	211.46
20	B_u	1007	937	208.21
21	B_u	639	594	5.81
22	B_u	502	467	6.56
23	B_u	294	274	9.49
24	B_u	149	138	2.08

Atom	x (Å)	y (Å)
C1	0.162	1.823
C2	0.473	0.546
C3	-0.473	-0.546
C4	-0.162	-1.823
F5	1.083	2.798
F6	-1.083	2.308
F7	1.791	0.190
F8	-1.791	-0.190
F9	1.083	-2.308
F10	-1.083	-2.798

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3152	2.4528	3.6614	1.3402	1.3361	2.3071	2.8055	4.2328	4.7860
C2	1.3152		1.4442	2.4528	2.3332	2.3509	1.3655	2.3809	2.9180	3.6876
C3	2.4528	1.4442		1.3152	3.6876	2.9180	2.3809	1.3655	2.3509	2.3332
C4	3.6614	2.4528	1.3152		4.7860	4.2328	2.8055	2.3071	1.3361	1.3402
F5	1.3402	2.3332	3.6876	4.7860		2.2202	2.7025	4.1456	5.1058	5.9999
F6	1.3361	2.3509	2.9180	4.2328	2.2202		3.5704	2.5965	5.0988	5.1058
F7	2.3071	1.3655	2.3809	2.8055	2.7025	3.5704		3.6029	2.5965	4.1456
F8	2.8055	2.3809	1.3655	2.3071	4.1456	2.5965	3.6029		3.5704	2.7025
F9	4.2328	2.9180	2.3509	1.3361	5.1058	5.0988	2.5965	3.5704		2.2202
F10	4.7860	3.6876	2.3332	1.3402	5.9999	5.1058	4.1456	2.7025	2.2202

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CID/3-21G*

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	125.406	C1	C2	F7	118.766
C2	C1	F5	122.962	C2	C1	F6	124.930
C2	C3	C4	125.406	C2	C3	F8	115.828
C3	C2	F7	115.828	C3	C4	F9	124.930
C3	C4	F10	122.962	C4	C3	F8	118.766
F5	C1	F6	112.108	F9	C4	F10	112.108

	hartrees
Energy at 0K	-744.809619
Energy at 298.15K	-744.811012
HF Energy	-743.942696
Nuclear repulsion energy	566.153684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1967	1830	64.88
2	A	1476	1373	0.09
3	A	1451	1351	136.80
4	A	1208	1124	189.44
5	A	760	707	0.49
6	A	725	675	1.80
7	A	562	523	0.12
8	A	488	454	1.15
9	A	389	362	2.15
10	A	262	244	0.15
11	A	203	189	0.44
12	A	111	103	0.65
13	A	51	47	0.01
14	B	1950	1815	148.78
15	B	1445	1345	195.39
16	B	1304	1214	72.98
17	B	1019	949	124.26
18	B	663	617	12.26
19	B	636	592	5.05
20	B	583	543	4.82
21	B	414	385	7.81
22	B	308	287	5.26
23	B	217	201	7.62
24	B	120	112	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	1.518	-0.378
C2	0.253	0.679	0.619
C3	-0.253	-0.679	0.619
C4	-0.090	-1.518	-0.378
F5	0.578	2.761	-0.410
F6	-0.578	1.204	-1.495
F7	0.913	1.094	1.744
F8	-0.913	-1.094	1.744
F9	0.578	-1.204	-1.495
F10	-0.578	-2.761	-0.410

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3130	2.4364	3.0407	1.3362	1.3390	2.3147	3.5108	2.9821	4.3307
C2	1.3130		1.4490	2.4364	2.3455	2.3314	1.3684	2.4015	2.8493	3.6856
C3	2.4364	1.4490		1.3130	3.6856	2.8493	2.4015	1.3684	2.3314	2.3455
C4	3.0407	2.4364	1.3130		4.3307	2.9821	3.5108	2.3147	1.3390	1.3362
F5	1.3362	2.3455	3.6856	4.3307		2.2222	2.7447	4.6609	4.1104	5.6418
F6	1.3390	2.3314	2.8493	2.9821	2.2222		3.5672	3.9847	2.6713	4.1104
F7	2.3147	1.3684	2.4015	3.5108	2.7447	3.5672		2.8495	3.9847	4.6609
F8	3.5108	2.4015	1.3684	2.3147	4.6609	3.9847	2.8495		3.5672	2.7447
F9	2.9821	2.8493	2.3314	1.3390	4.1104	2.6713	3.9847	3.5672		2.2222
F10	4.3307	3.6856	2.3455	1.3362	5.6418	4.1104	4.6609	2.7447	2.2222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.719	C1	C2	F7	119.357
C2	C1	F5	124.592	C2	C1	F6	123.069
C2	C3	C4	123.719	C2	C3	F8	116.912
C3	C2	F7	116.912	C3	C4	F9	123.069
C3	C4	F10	124.592	C4	C3	F8	119.357
F5	C1	F6	112.332	F9	C4	F10	112.332

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)