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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	-749.539625
Energy at 298.15K
HF Energy	-747.985095
Nuclear repulsion energy	560.505931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1879	1755	0.00
2	A_g	1477	1380	0.00
3	A_g	1371	1281	0.00
4	A_g	1213	1133	0.00
5	A_g	719	672	0.00
6	A_g	586	548	0.00
7	A_g	379	354	0.00
8	A_g	349	326	0.00
9	A_g	223	208	0.00
10	A_u	521	487	3.74
11	A_u	341	318	4.90
12	A_u	108	101	0.09
13	A_u	27i	25i	0.11
14	B_g	550	514	0.00
15	B_g	464	433	0.00
16	B_g	181	169	0.00
17	B_u	1815	1696	305.16
18	B_u	1389	1298	385.57
19	B_u	1246	1164	251.26
20	B_u	970	907	239.35
21	B_u	618	578	5.19
22	B_u	491	459	4.00
23	B_u	284	266	6.07
24	B_u	139	130	0.88

Atom	x (Å)	y (Å)
C1	0.156	1.855
C2	0.467	0.553
C3	-0.467	-0.553
C4	-0.156	-1.855
F5	1.076	2.807
F6	-1.076	2.336
F7	1.778	0.223
F8	-1.778	-0.223
F9	1.076	-2.336
F10	-1.076	-2.807

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3389	2.4875	3.7234	1.3239	1.3220	2.3018	2.8386	4.2906	4.8221
C2	1.3389		1.4481	2.4875	2.3347	2.3577	1.3521	2.3759	2.9521	3.6975
C3	2.4875	1.4481		1.3389	3.6975	2.9521	2.3759	1.3521	2.3577	2.3347
C4	3.7234	2.4875	1.3389		4.8221	4.2906	2.8386	2.3018	1.3220	1.3239
F5	1.3239	2.3347	3.6975	4.8221		2.2027	2.6782	4.1624	5.1427	6.0123
F6	1.3220	2.3577	2.9521	4.2906	2.2027		3.5513	2.6530	5.1430	5.1427
F7	2.3018	1.3521	2.3759	2.8386	2.6782	3.5513		3.5845	2.6530	4.1624
F8	2.8386	2.3759	1.3521	2.3018	4.1624	2.6530	3.5845		3.5513	2.6782
F9	4.2906	2.9521	2.3577	1.3220	5.1427	5.1430	2.6530	3.5513		2.2027
F10	4.8221	3.6975	2.3347	1.3239	6.0123	5.1427	4.1624	2.6782	2.2027

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	126.347	C1	C2	F7	117.604
C2	C1	F5	122.515	C2	C1	F6	124.771
C2	C3	C4	126.347	C2	C3	F8	116.049
C3	C2	F7	116.049	C3	C4	F9	124.771
C3	C4	F10	122.515	C4	C3	F8	117.604
F5	C1	F6	112.714	F9	C4	F10	112.714

	hartrees
Energy at 0K	-749.541457
Energy at 298.15K	-749.542520
HF Energy	-747.986121
Nuclear repulsion energy	565.478257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1868	1746	58.88
2	A	1453	1357	22.39
3	A	1389	1298	151.86
4	A	1170	1093	250.35
5	A	717	670	0.18
6	A	620	580	1.74
7	A	527	492	0.01
8	A	470	439	0.28
9	A	380	355	0.95
10	A	249	233	0.28
11	A	188	175	0.35
12	A	97	91	0.23
13	A	54	51	0.00
14	B	1842	1721	206.17
15	B	1383	1293	261.76
16	B	1242	1161	89.12
17	B	991	926	160.19
18	B	622	581	5.56
19	B	587	548	0.92
20	B	551	515	5.65
21	B	409	382	3.75
22	B	291	272	4.22
23	B	207	194	3.89
24	B	105	99	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	1.552	-0.377
C2	0.260	0.674	0.614
C3	-0.260	-0.674	0.614
C4	-0.086	-1.552	-0.377
F5	0.609	2.764	-0.392
F6	-0.609	1.282	-1.472
F7	0.961	1.060	1.707
F8	-0.961	-1.060	1.707
F9	0.609	-1.282	-1.472
F10	-0.609	-2.764	-0.392

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3359	2.4611	3.1088	1.3199	1.3242	2.3136	3.5016	3.0827	4.3711
C2	1.3359		1.4447	2.4611	2.3454	2.3402	1.3544	2.3856	2.8806	3.6856
C3	2.4611	1.4447		1.3359	3.6856	2.8806	2.3856	1.3544	2.3402	2.3454
C4	3.1088	2.4611	1.3359		4.3711	3.0827	3.5016	2.3136	1.3242	1.3199
F5	1.3199	2.3454	3.6856	4.3711		2.2011	2.7262	4.6357	4.1870	5.6597
F6	1.3242	2.3402	2.8806	3.0827	2.2011		3.5523	3.9638	2.8385	4.1870
F7	2.3136	1.3544	2.3856	3.5016	2.7262	3.5523		2.8613	3.9638	4.6357
F8	3.5016	2.3856	1.3544	2.3136	4.6357	3.9638	2.8613		3.5523	2.7262
F9	3.0827	2.8806	2.3402	1.3242	4.1870	2.8385	3.9638	3.5523		2.2011
F10	4.3711	3.6856	2.3454	1.3199	5.6597	4.1870	4.6357	2.7262	2.2011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.487	C1	C2	F7	118.626
C2	C1	F5	124.049	C2	C1	F6	123.222
C2	C3	C4	124.487	C2	C3	F8	116.885
C3	C2	F7	116.885	C3	C4	F9	123.222
C3	C4	F10	124.049	C4	C3	F8	118.626
F5	C1	F6	112.708	F9	C4	F10	112.708

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)