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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	-750.008716
Energy at 298.15K
HF Energy	-748.276644
Nuclear repulsion energy	563.120551

Atom	x (Å)	y (Å)
C1	0.155	1.855
C2	0.467	0.562
C3	-0.467	-0.562
C4	-0.155	-1.855
F5	1.061	2.802
F6	-1.061	2.340
F7	1.766	0.235
F8	-1.766	-0.235
F9	1.061	-2.340
F10	-1.061	-2.802

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3301	2.4955	3.7226	1.3113	1.3095	2.2851	2.8386	4.2914	4.8132
C2	1.3301		1.4615	2.4955	2.3178	2.3447	1.3398	2.3714	2.9619	3.6951
C3	2.4955	1.4615		1.3301	3.6951	2.9619	2.3714	1.3398	2.3447	2.3178
C4	3.7226	2.4955	1.3301		4.8132	4.2914	2.8386	2.2851	1.3095	1.3113
F5	1.3113	2.3178	3.6951	4.8132		2.1727	2.6624	4.1497	5.1419	5.9930
F6	1.3095	2.3447	2.9619	4.2914	2.1727		3.5253	2.6693	5.1385	5.1419
F7	2.2851	1.3398	2.3714	2.8386	2.6624	3.5253		3.5639	2.6693	4.1497
F8	2.8386	2.3714	1.3398	2.2851	4.1497	2.6693	3.5639		3.5253	2.6624
F9	4.2914	2.9619	2.3447	1.3095	5.1419	5.1385	2.6693	3.5253		2.1727
F10	4.8132	3.6951	2.3178	1.3113	5.9930	5.1419	4.1497	2.6624	2.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.675	C1	C2	F7	117.714
C2	C1	F5	122.678	C2	C1	F6	125.317
C2	C3	C4	126.675	C2	C3	F8	115.611
C3	C2	F7	115.611	C3	C4	F9	125.317
C3	C4	F10	122.678	C4	C3	F8	117.714
F5	C1	F6	112.005	F9	C4	F10	112.005

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CCD/TZVP

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-750.013924
Energy at 298.15K	-750.015188
HF Energy	-748.280597
Nuclear repulsion energy	566.238910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1900	1801	61.53
2	A	1440	1365	7.30
3	A	1388	1316	183.30
4	A	1183	1122	273.56
5	A	731	693	0.08
6	A	670	635	1.09
7	A	542	514	0.06
8	A	482	457	0.86
9	A	388	368	1.36
10	A	267	254	0.10
11	A	188	178	0.40
12	A	96	91	0.38
13	A	44	42	0.00
14	B	1873	1775	208.53
15	B	1393	1321	297.57
16	B	1247	1182	133.18
17	B	1007	955	187.74
18	B	645	612	7.26
19	B	635	602	2.49
20	B	569	539	4.49
21	B	435	412	4.96
22	B	299	283	5.46
23	B	210	199	3.80
24	B	108	103	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	1.581	-0.361
C2	0.297	0.666	0.579
C3	-0.297	-0.666	0.579
C4	-0.103	-1.581	-0.361
F5	0.664	2.762	-0.364
F6	-0.664	1.397	-1.409
F7	1.081	0.966	1.627
F8	-1.081	-0.966	1.627
F9	0.664	-1.397	-1.409
F10	-0.664	-2.762	-0.364

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3260	2.4681	3.1694	1.3072	1.3119	2.2990	3.4411	3.2066	4.4107
C2	1.3260		1.4575	2.4681	2.3278	2.3254	1.3431	2.3786	2.8878	3.6826
C3	2.4681	1.4575		1.3260	3.6826	2.8878	2.3786	1.3431	2.3254	2.3278
C4	3.1694	2.4681	1.3260		4.4107	3.2066	3.4411	2.2990	1.3119	1.3072
F5	1.3072	2.3278	3.6826	4.4107		2.1723	2.7137	4.5723	4.2882	5.6816
F6	1.3119	2.3254	2.8878	3.2066	2.1723		3.5279	3.8694	3.0930	4.2882
F7	2.2990	1.3431	2.3786	3.4411	2.7137	3.5279		2.8989	3.8694	4.5723
F8	3.4411	2.3786	1.3431	2.2990	4.5723	3.8694	2.8989		3.5279	2.7137
F9	3.2066	2.8878	2.3254	1.3119	4.2882	3.0930	3.8694	3.5279		2.1723
F10	4.4107	3.6826	2.3278	1.3072	5.6816	4.2882	4.5723	2.7137	2.1723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.852	C1	C2	F7	118.930
C2	C1	F5	124.262	C2	C1	F6	123.652
C2	C3	C4	124.852	C2	C3	F8	116.214
C3	C2	F7	116.214	C3	C4	F9	123.652
C3	C4	F10	124.262	C4	C3	F8	118.930
F5	C1	F6	112.080	F9	C4	F10	112.080

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)