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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	-748.185827
Nuclear repulsion energy	561.738567

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	358.72
18	B_u	1373	1304	445.27
19	B_u	1233	1172	274.62
20	B_u	967	919	263.85
21	B_u	628	597	5.36
22	B_u	501	476	4.11
23	B_u	292	278	5.97
24	B_u	140	133	0.79

Atom	x (Å)	y (Å)
C1	0.154	1.859
C2	0.469	0.555
C3	-0.469	-0.555
C4	-0.154	-1.859
F5	1.067	2.805
F6	-1.067	2.341
F7	1.773	0.231
F8	-1.773	-0.231
F9	1.067	-2.341
F10	-1.067	-2.805

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3415	2.4938	3.7316	1.3143	1.3119	2.2967	2.8432	4.2987	4.8215
C2	1.3415		1.4536	2.4938	2.3277	2.3550	1.3443	2.3761	2.9577	3.6946
C3	2.4938	1.4536		1.3415	3.6946	2.9577	2.3761	1.3443	2.3550	2.3277
C4	3.7316	2.4938	1.3415		4.8215	4.2987	2.8432	2.2967	1.3119	1.3143
F5	1.3143	2.3277	3.6946	4.8215		2.1829	2.6694	4.1572	5.1463	6.0019
F6	1.3119	2.3550	2.9577	4.2987	2.1829		3.5381	2.6675	5.1454	5.1463
F7	2.2967	1.3443	2.3761	2.8432	2.6694	3.5381		3.5767	2.6675	4.1572
F8	2.8432	2.3761	1.3443	2.2967	4.1572	2.6675	3.5767		3.5381	2.6694
F9	4.2987	2.9577	2.3550	1.3119	5.1463	5.1454	2.6675	3.5381		2.1829
F10	4.8215	3.6946	2.3277	1.3143	6.0019	5.1463	4.1572	2.6694	2.1829

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	126.255	C1	C2	F7	117.548
C2	C1	F5	122.433	C2	C1	F6	125.126
C2	C3	C4	126.255	C2	C3	F8	116.197
C3	C2	F7	116.197	C3	C4	F9	125.126
C3	C4	F10	122.433	C4	C3	F8	117.548
F5	C1	F6	112.441	F9	C4	F10	112.441

	hartrees
Energy at 0K	-749.927758
Energy at 298.15K	-749.928968
HF Energy	-748.187715
Nuclear repulsion energy	565.946166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1847	1755	68.28
2	A	1433	1361	21.69
3	A	1370	1302	165.03
4	A	1162	1104	279.25
5	A	721	685	0.15
6	A	660	627	1.63
7	A	544	517	0.01
8	A	479	455	0.33
9	A	385	366	0.92
10	A	260	248	0.29
11	A	187	178	0.39
12	A	98	93	0.24
13	A	47	44	0.00
14	B	1817	1727	237.58
15	B	1366	1298	301.77
16	B	1224	1163	116.28
17	B	988	939	180.32
18	B	634	602	5.99
19	B	622	591	3.26
20	B	567	539	3.86
21	B	426	405	3.67
22	B	296	282	4.39
23	B	211	200	3.49
24	B	107	102	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	1.566	-0.371
C2	0.283	0.667	0.600
C3	-0.283	-0.667	0.600
C4	-0.095	-1.566	-0.371
F5	0.644	2.756	-0.385
F6	-0.644	1.343	-1.434
F7	1.033	1.010	1.667
F8	-1.033	-1.010	1.667
F9	0.644	-1.343	-1.434
F10	-0.644	-2.756	-0.385

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3375	2.4645	3.1386	1.3101	1.3141	2.3110	3.4728	3.1455	4.3850
C2	1.3375		1.4486	2.4645	2.3381	2.3360	1.3475	2.3829	2.8822	3.6803
C3	2.4645	1.4486		1.3375	3.6803	2.8822	2.3829	1.3475	2.3360	2.3381
C4	3.1386	2.4645	1.3375		4.3850	3.1455	3.4728	2.3110	1.3141	1.3101
F5	1.3101	2.3381	3.6803	4.3850		2.1812	2.7219	4.6045	4.2305	5.6602
F6	1.3141	2.3360	2.8822	3.1455	2.1812		3.5407	3.9114	2.9784	4.2305
F7	2.3110	1.3475	2.3829	3.4728	2.7219	3.5407		2.8886	3.9114	4.6045
F8	3.4728	2.3829	1.3475	2.3110	4.6045	3.9114	2.8886		3.5407	2.7219
F9	3.1455	2.8822	2.3360	1.3141	4.2305	2.9784	3.9114	3.5407		2.1812
F10	4.3850	3.6803	2.3381	1.3101	5.6602	4.2305	4.6045	2.7219	2.1812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.344	C1	C2	F7	118.786
C2	C1	F5	124.026	C2	C1	F6	123.521
C2	C3	C4	124.344	C2	C3	F8	116.865
C3	C2	F7	116.865	C3	C4	F9	123.521
C3	C4	F10	124.026	C4	C3	F8	118.786
F5	C1	F6	112.441	F9	C4	F10	112.441

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)