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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	-749.502276
Energy at 298.15K
HF Energy	-747.986805
Nuclear repulsion energy	561.049740

Atom	x (Å)	y (Å)
C1	0.156	1.859
C2	0.471	0.559
C3	-0.471	-0.559
C4	-0.156	-1.859
F5	1.071	2.809
F6	-1.071	2.337
F7	1.776	0.222
F8	-1.776	-0.222
F9	1.071	-2.337
F10	-1.071	-2.809

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3373	2.4982	3.7310	1.3186	1.3171	2.3025	2.8396	4.2943	4.8262
C2	1.3373		1.4623	2.4982	2.3281	2.3533	1.3474	2.3787	2.9575	3.7041
C3	2.4982	1.4623		1.3373	3.7041	2.9575	2.3787	1.3474	2.3533	2.3281
C4	3.7310	2.4982	1.3373		4.8262	4.2943	2.8396	2.3025	1.3171	1.3186
F5	1.3186	2.3281	3.7041	4.8262		2.1935	2.6807	4.1581	5.1454	6.0118
F6	1.3171	2.3533	2.9575	4.2943	2.1935		3.5461	2.6542	5.1411	5.1454
F7	2.3025	1.3474	2.3787	2.8396	2.6807	3.5461		3.5789	2.6542	4.1581
F8	2.8396	2.3787	1.3474	2.3025	4.1581	2.6542	3.5789		3.5461	2.6807
F9	4.2943	2.9575	2.3533	1.3171	5.1454	5.1411	2.6542	3.5461		2.1935
F10	4.8262	3.7041	2.3281	1.3186	6.0118	5.1454	4.1581	2.6807	2.1935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.280	C1	C2	F7	118.097
C2	C1	F5	122.459	C2	C1	F6	124.886
C2	C3	C4	126.280	C2	C3	F8	115.623
C3	C2	F7	115.623	C3	C4	F9	124.886
C3	C4	F10	122.459	C4	C3	F8	118.097
F5	C1	F6	112.655	F9	C4	F10	112.655

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP3/6-31+G**

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	-749.503832
Energy at 298.15K
HF Energy	-747.987960
Nuclear repulsion energy	565.781388

Atom	x (Å)	y (Å)	z (Å)
C1	-0.174	1.573	-0.372
C2	0.162	0.712	0.589
C3	-0.162	-0.712	0.589
C4	0.174	-1.573	-0.372
F5	0.146	2.850	-0.354
F6	-0.826	1.226	-1.464
F7	0.826	1.164	1.673
F8	-0.826	-1.164	1.673
F9	0.826	-1.226	-1.464
F10	-0.146	-2.850	-0.354

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3336	2.4786	3.1649	1.3162	1.3179	2.3126	3.4776	3.1666	4.4226
C2	1.3336		1.4600	2.4786	2.3366	2.3357	1.3486	2.3805	2.9003	3.6969
C3	2.4786	1.4600		1.3336	3.6969	2.9003	2.3805	1.3486	2.3357	2.3366
C4	3.1649	2.4786	1.3336		4.4226	3.1666	3.4776	2.3126	1.3179	1.3162
F5	1.3162	2.3366	3.6969	4.4226		2.1934	2.7225	4.5995	4.2790	5.7067
F6	1.3179	2.3357	2.9003	3.1666	2.1934		3.5453	3.9431	2.9574	4.2790
F7	2.3126	1.3486	2.3805	3.4776	2.7225	3.5453		2.8539	3.9431	4.5995
F8	3.4776	2.3805	1.3486	2.3126	4.5995	3.9431	2.8539		3.5453	2.7225
F9	3.1666	2.9003	2.3357	1.3179	4.2790	2.9574	3.9431	3.5453		2.1934
F10	4.4226	3.6969	2.3366	1.3162	5.7067	4.2790	4.5995	2.7225	2.1934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.004	C1	C2	F7	119.129
C2	C1	F5	123.722	C2	C1	F6	123.501
C2	C3	C4	125.004	C2	C3	F8	115.849
C3	C2	F7	115.849	C3	C4	F9	123.501
C3	C4	F10	123.722	C4	C3	F8	119.129
F5	C1	F6	112.746	F9	C4	F10	112.746

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)