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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	-749.173744
Energy at 298.15K
HF Energy	-747.991005
Nuclear repulsion energy	566.377801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2028	1873	0.00
2	A_g	1553	1434	0.00
3	A_g	1453	1342	0.00
4	A_g	1281	1184	0.00
5	A_g	763	705	0.00
6	A_g	619	572	0.00
7	A_g	398	368	0.00
8	A_g	370	342	0.00
9	A_g	234	216	0.00
10	A_u	607	561	8.38
11	A_u	365	337	7.88
12	A_u	118	109	0.17
13	A_u	24i	22i	0.15
14	B_g	647	598	0.00
15	B_g	505	467	0.00
16	B_g	194	179	0.00
17	B_u	1953	1804	419.46
18	B_u	1479	1366	420.49
19	B_u	1318	1217	362.53
20	B_u	1034	955	298.39
21	B_u	657	607	6.19
22	B_u	521	482	4.17
23	B_u	303	280	7.62
24	B_u	145	134	1.00

Atom	x (Å)	y (Å)
C1	0.156	1.840
C2	0.465	0.559
C3	-0.465	-0.559
C4	-0.156	-1.840
F5	1.058	2.785
F6	-1.058	2.319
F7	1.759	0.229
F8	-1.759	-0.229
F9	1.058	-2.319
F10	-1.058	-2.785

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3179	2.4776	3.6930	1.3063	1.3046	2.2728	2.8187	4.2559	4.7810
C2	1.3179		1.4535	2.4776	2.3035	2.3275	1.3355	2.3589	2.9385	3.6737
C3	2.4776	1.4535		1.3179	3.6737	2.9385	2.3589	1.3355	2.3275	2.3035
C4	3.6930	2.4776	1.3179		4.7810	4.2559	2.8187	2.2728	1.3046	1.3063
F5	1.3063	2.3035	3.6737	4.7810		2.1663	2.6500	4.1249	5.1037	5.9575
F6	1.3046	2.3275	2.9385	4.2559	2.1663		3.5075	2.6428	5.0981	5.1037
F7	2.2728	1.3355	2.3589	2.8187	2.6500	3.5075		3.5473	2.6428	4.1249
F8	2.8187	2.3589	1.3355	2.2728	4.1249	2.6428	3.5473		3.5075	2.6500
F9	4.2559	2.9385	2.3275	1.3046	5.1037	5.0981	2.6428	3.5075		2.1663
F10	4.7810	3.6737	2.3035	1.3063	5.9575	5.1037	4.1249	2.6500	2.1663

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CID/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	126.686	C1	C2	F7	117.865
C2	C1	F5	122.746	C2	C1	F6	125.119
C2	C3	C4	126.686	C2	C3	F8	115.449
C3	C2	F7	115.449	C3	C4	F9	125.119
C3	C4	F10	122.746	C4	C3	F8	117.865
F5	C1	F6	112.135	F9	C4	F10	112.135

	hartrees
Energy at 0K	-749.175284
Energy at 298.15K	-749.176716
HF Energy	-747.992148
Nuclear repulsion energy	570.618041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2012	1858	75.58
2	A	1526	1409	8.03
3	A	1472	1359	208.71
4	A	1241	1147	302.67
5	A	763	704	0.27
6	A	700	647	1.62
7	A	568	524	0.08
8	A	501	463	0.57
9	A	399	368	1.10
10	A	268	248	0.24
11	A	200	185	0.39
12	A	103	95	0.37
13	A	55	51	0.00
14	B	1986	1835	260.81
15	B	1475	1362	280.74
16	B	1316	1216	117.67
17	B	1055	975	195.87
18	B	661	610	6.92
19	B	657	606	5.20
20	B	596	551	5.14
21	B	437	403	5.36
22	B	311	287	5.12
23	B	221	204	4.96
24	B	115	107	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.160	1.549	-0.373
C2	0.146	0.710	0.593
C3	-0.146	-0.710	0.593
C4	0.160	-1.549	-0.373
F5	0.146	2.816	-0.367
F6	-0.788	1.198	-1.463
F7	0.762	1.179	1.683
F8	-0.762	-1.179	1.683
F9	0.788	-1.198	-1.463
F10	-0.146	-2.816	-0.367

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3150	2.4573	3.1148	1.3028	1.3069	2.2833	3.4687	3.1040	4.3649
C2	1.3150		1.4506	2.4573	2.3136	2.3105	1.3371	2.3628	2.8777	3.6659
C3	2.4573	1.4506		1.3150	3.6659	2.8777	2.3628	1.3371	2.3105	2.3136
C4	3.1148	2.4573	1.3150		4.3649	3.1040	3.4687	2.2833	1.3069	1.3028
F5	1.3028	2.3136	3.6659	4.3649		2.1662	2.6947	4.5807	4.2099	5.6388
F6	1.3069	2.3105	2.8777	3.1040	2.1662		3.5078	3.9435	2.8681	4.2099
F7	2.2833	1.3371	2.3628	3.4687	2.6947	3.5078		2.8071	3.9435	4.5807
F8	3.4687	2.3628	1.3371	2.2833	4.5807	3.9435	2.8071		3.5078	2.6947
F9	3.1040	2.8777	2.3105	1.3069	4.2099	2.8681	3.9435	3.5078		2.1662
F10	4.3649	3.6659	2.3136	1.3028	5.6388	4.2099	4.5807	2.6947	2.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.301	C1	C2	F7	118.847
C2	C1	F5	124.203	C2	C1	F6	123.580
C2	C3	C4	125.301	C2	C3	F8	115.846
C3	C2	F7	115.846	C3	C4	F9	123.580
C3	C4	F10	124.203	C4	C3	F8	118.847
F5	C1	F6	112.207	F9	C4	F10	112.207

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)