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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	-166.590608
Energy at 298.15K
HF Energy	-165.042623
Nuclear repulsion energy	300.218491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1821	1735	0.00
2	A_g	1435	1368	0.00
3	A_g	1334	1271	0.00
4	A_g	1180	1125	0.00
5	A_g	704	671	0.00
6	A_g	576	549	0.00
7	A_g	371	354	0.00
8	A_g	344	328	0.00
9	A_g	210	200	0.00
10	A_u	488	465	1.50
11	A_u	327	312	3.93
12	A_u	106	101	0.09
13	A_u	39i	38i	0.12
14	B_g	507	483	0.00
15	B_g	436	416	0.00
16	B_g	174	166	0.00
17	B_u	1757	1674	346.28
18	B_u	1351	1287	463.95
19	B_u	1216	1159	274.06
20	B_u	946	901	255.80
21	B_u	609	580	6.09
22	B_u	483	460	4.59
23	B_u	279	266	6.15
24	B_u	128	122	0.76

Atom	x (Å)	y (Å)
C1	0.156	1.877
C2	0.469	0.562
C3	-0.469	-0.562
C4	-0.156	-1.877
F5	1.078	2.836
F6	-1.078	2.368
F7	1.787	0.232
F8	-1.787	-0.232
F9	1.078	-2.368
F10	-1.078	-2.836

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3519	2.5184	3.7675	1.3304	1.3283	2.3169	2.8675	4.3443	4.8723
C2	1.3519		1.4649	2.5184	2.3540	2.3783	1.3584	2.3919	2.9928	3.7342
C3	2.5184	1.4649		1.3519	3.7342	2.9928	2.3919	1.3584	2.3783	2.3540
C4	3.7675	2.5184	1.3519		4.8723	4.3443	2.8675	2.3169	1.3283	1.3304
F5	1.3304	2.3540	3.7342	4.8723		2.2069	2.6992	4.1977	5.2041	6.0684
F6	1.3283	2.3783	2.9928	4.3443	2.2069		3.5741	2.6944	5.2039	5.2041
F7	2.3169	1.3584	2.3919	2.8675	2.6992	3.5741		3.6038	2.6944	4.1977
F8	2.8675	2.3919	1.3584	2.3169	4.1977	2.6944	3.6038		3.5741	2.6992
F9	4.3443	2.9928	2.3783	1.3283	5.2041	5.2039	2.6944	3.5741		2.2069
F10	4.8723	3.7342	2.3540	1.3304	6.0684	5.2041	4.1977	2.6992	2.2069

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/CEP-121G*

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	126.736	C1	C2	F7	117.492
C2	C1	F5	122.707	C2	C1	F6	125.084
C2	C3	C4	126.736	C2	C3	F8	115.772
C3	C2	F7	115.772	C3	C4	F9	125.084
C3	C4	F10	122.707	C4	C3	F8	117.492
F5	C1	F6	112.209	F9	C4	F10	112.209

	hartrees
Energy at 0K	-166.595168
Energy at 298.15K	-166.596080
HF Energy	-165.045590
Nuclear repulsion energy	301.900338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1814	1728	68.37
2	A	1410	1343	26.10
3	A	1347	1283	165.34
4	A	1140	1086	275.72
5	A	702	669	0.14
6	A	598	569	1.50
7	A	515	491	0.03
8	A	460	438	0.31
9	A	375	357	1.04
10	A	249	238	0.22
11	A	179	170	0.40
12	A	91	86	0.25
13	A	43	41	0.00
14	B	1780	1696	246.12
15	B	1344	1280	313.21
16	B	1197	1141	121.81
17	B	966	921	177.32
18	B	614	585	7.31
19	B	578	550	0.69
20	B	533	508	5.02
21	B	411	391	3.45
22	B	284	271	4.99
23	B	200	191	3.37
24	B	100	96	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	1.589	-0.367
C2	0.293	0.667	0.599
C3	-0.293	-0.667	0.599
C4	-0.101	-1.589	-0.367
F5	0.675	2.784	-0.386
F6	-0.675	1.390	-1.429
F7	1.084	0.994	1.660
F8	-1.084	-0.994	1.660
F9	0.675	-1.390	-1.429
F10	-0.675	-2.784	-0.386

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3485	2.4857	3.1844	1.3261	1.3306	2.3304	3.4904	3.2143	4.4416
C2	1.3485		1.4581	2.4857	2.3654	2.3605	1.3634	2.4049	2.9138	3.7175
C3	2.4857	1.4581		1.3485	3.7175	2.9138	2.4049	1.3634	2.3605	2.3654
C4	3.1844	2.4857	1.3485		4.4416	3.2143	3.4904	2.3304	1.3306	1.3261
F5	1.3261	2.3654	3.7175	4.4416		2.2035	2.7496	4.6424	4.3026	5.7298
F6	1.3306	2.3605	2.9138	3.2143	2.2035		3.5774	3.9237	3.0897	4.3026
F7	2.3304	1.3634	2.4049	3.4904	2.7496	3.5774		2.9409	3.9237	4.6424
F8	3.4904	2.4049	1.3634	2.3304	4.6424	3.9237	2.9409		3.5774	2.7496
F9	3.2143	2.9138	2.3605	1.3306	4.3026	3.0897	3.9237	3.5774		2.2035
F10	4.4416	3.7175	2.3654	1.3261	5.7298	4.3026	4.6424	2.7496	2.2035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.621	C1	C2	F7	118.482
C2	C1	F5	124.357	C2	C1	F6	123.549
C2	C3	C4	124.621	C2	C3	F8	116.896
C3	C2	F7	116.896	C3	C4	F9	123.549
C3	C4	F10	124.357	C4	C3	F8	118.482
F5	C1	F6	112.084	F9	C4	F10	112.084

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)