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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	-749.924889
Energy at 298.15K
HF Energy	-748.185819
Nuclear repulsion energy	561.734943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1853	1761	0.00
2	A_g	1456	1383	0.00
3	A_g	1355	1287	0.00
4	A_g	1202	1143	0.00
5	A_g	721	685	0.00
6	A_g	593	563	0.00
7	A_g	382	363	0.00
8	A_g	356	338	0.00
9	A_g	226	214	0.00
10	A_u	565	537	3.45
11	A_u	349	331	4.10
12	A_u	111	105	0.04
13	A_u	31i	30i	0.12
14	B_g	621	590	0.00
15	B_g	480	456	0.00
16	B_g	181	172	0.00
17	B_u	1788	1699	358.69
18	B_u	1373	1304	445.24
19	B_u	1233	1172	274.59
20	B_u	967	919	263.87
21	B_u	628	597	5.35
22	B_u	501	477	4.11
23	B_u	292	278	5.96
24	B_u	140	133	0.79

Atom	x (Å)	y (Å)
C1	0.154	1.862
C2	0.471	0.558
C3	-0.471	-0.558
C4	-0.154	-1.862
F5	1.065	2.806
F6	-1.065	2.342
F7	1.773	0.226
F8	-1.773	-0.226
F9	1.065	-2.342
F10	-1.065	-2.806

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3420	2.4987	3.7362	1.3122	1.3105	2.3011	2.8410	4.3009	4.8245
C2	1.3420		1.4596	2.4987	2.3258	2.3542	1.3434	2.3764	2.9595	3.6979
C3	2.4987	1.4596		1.3420	3.6979	2.9595	2.3764	1.3434	2.3542	2.3258
C4	3.7362	2.4987	1.3420		4.8245	4.3009	2.8410	2.3011	1.3105	1.3122
F5	1.3122	2.3258	3.6979	4.8245		2.1805	2.6754	4.1530	5.1478	6.0031
F6	1.3105	2.3542	2.9595	4.3009	2.1805		3.5397	2.6633	5.1450	5.1478
F7	2.3011	1.3434	2.3764	2.8410	2.6754	3.5397		3.5741	2.6633	4.1530
F8	2.8410	2.3764	1.3434	2.3011	4.1530	2.6633	3.5741		3.5397	2.6754
F9	4.3009	2.9595	2.3542	1.3105	5.1478	5.1450	2.6633	3.5397		2.1805
F10	4.8245	3.6979	2.3258	1.3122	6.0031	5.1478	4.1530	2.6754	2.1805

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2/6-311G*

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	126.176	C1	C2	F7	117.936
C2	C1	F5	122.388	C2	C1	F6	125.126
C2	C3	C4	126.176	C2	C3	F8	115.888
C3	C2	F7	115.888	C3	C4	F9	125.126
C3	C4	F10	122.388	C4	C3	F8	117.936
F5	C1	F6	112.485	F9	C4	F10	112.485

	hartrees
Energy at 0K	-749.927758
Energy at 298.15K	-749.928944
HF Energy	-748.187676
Nuclear repulsion energy	565.935359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1847	1755	68.34
2	A	1433	1362	22.16
3	A	1370	1302	163.26
4	A	1162	1104	280.17
5	A	721	685	0.15
6	A	660	627	1.60
7	A	545	517	0.01
8	A	479	455	0.32
9	A	385	366	0.91
10	A	261	248	0.29
11	A	187	178	0.39
12	A	98	93	0.24
13	A	47	45	0.00
14	B	1817	1727	238.26
15	B	1366	1298	301.98
16	B	1224	1163	116.38
17	B	988	939	180.01
18	B	634	602	5.99
19	B	622	591	3.27
20	B	567	539	3.84
21	B	426	405	3.71
22	B	296	282	4.40
23	B	211	200	3.48
24	B	108	102	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.172	1.575	-0.372
C2	0.169	0.707	0.587
C3	-0.169	-0.707	0.587
C4	0.172	-1.575	-0.372
F5	0.160	2.842	-0.359
F6	-0.846	1.242	-1.447
F7	0.846	1.148	1.663
F8	-0.846	-1.148	1.663
F9	0.846	-1.242	-1.447
F10	-0.160	-2.842	-0.359

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3383	2.4758	3.1690	1.3097	1.3113	2.3153	3.4652	3.1827	4.4169
C2	1.3383		1.4539	2.4758	2.3349	2.3357	1.3448	2.3718	2.8980	3.6875
C3	2.4758	1.4539		1.3383	3.6875	2.8980	2.3718	1.3448	2.3357	2.3349
C4	3.1690	2.4758	1.3383		4.4169	3.1827	3.4652	2.3153	1.3113	1.3097
F5	1.3097	2.3349	3.6875	4.4169		2.1807	2.7249	4.5839	4.2819	5.6925
F6	1.3113	2.3357	2.8980	3.1827	2.1807		3.5413	3.9220	3.0057	4.2819
F7	2.3153	1.3448	2.3718	3.4652	2.7249	3.5413		2.8513	3.9220	4.5839
F8	3.4652	2.3718	1.3448	2.3153	4.5839	3.9220	2.8513		3.5413	2.7249
F9	3.1827	2.8980	2.3357	1.3113	4.2819	3.0057	3.9220	3.5413		2.1807
F10	4.4169	3.6875	2.3349	1.3097	5.6925	4.2819	4.5839	2.7249	2.1807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.871	C1	C2	F7	119.292
C2	C1	F5	123.709	C2	C1	F6	123.651
C2	C3	C4	124.871	C2	C3	F8	115.817
C3	C2	F7	115.817	C3	C4	F9	123.651
C3	C4	F10	123.709	C4	C3	F8	119.292
F5	C1	F6	112.617	F9	C4	F10	112.617

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)