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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-745.022869
Energy at 298.15K
HF Energy	-743.942359
Nuclear repulsion energy	554.942600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1845	1762	0.00
2	A_g	1448	1382	0.00
3	A_g	1352	1291	0.00
4	A_g	1210	1155	0.00
5	A_g	697	665	0.00
6	A_g	589	562	0.00
7	A_g	370	353	0.00
8	A_g	340	325	0.00
9	A_g	224	214	0.00
10	A_u	586	560	7.98
11	A_u	349	334	8.08
12	A_u	120	114	0.10
13	A_u	9i	8i	0.05
14	B_g	724	691	0.00
15	B_g	487	465	0.00
16	B_g	182	174	0.00
17	B_u	1793	1712	193.86
18	B_u	1369	1308	250.30
19	B_u	1234	1179	152.34
20	B_u	951	908	172.15
21	B_u	608	580	4.65
22	B_u	480	458	5.38
23	B_u	280	267	7.71
24	B_u	143	136	1.77

Atom	x (Å)	y (Å)
C1	0.164	1.840
C2	0.478	0.543
C3	-0.478	-0.543
C4	-0.164	-1.840
F5	1.099	2.824
F6	-1.099	2.326
F7	1.813	0.183
F8	-1.813	-0.183
F9	1.099	-2.326
F10	-1.099	-2.824

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3351	2.4678	3.6951	1.3571	1.3526	2.3381	2.8282	4.2701	4.8320
C2	1.3351		1.4463	2.4678	2.3642	2.3805	1.3824	2.4027	2.9353	3.7175
C3	2.4678	1.4463		1.3351	3.7175	2.9353	2.4027	1.3824	2.3805	2.3642
C4	3.6951	2.4678	1.3351		4.8320	4.2701	2.8282	2.3381	1.3526	1.3571
F5	1.3571	2.3642	3.7175	4.8320		2.2529	2.7360	4.1852	5.1502	6.0603
F6	1.3526	2.3805	2.9353	4.2701	2.2529		3.6152	2.6086	5.1452	5.1502
F7	2.3381	1.3824	2.4027	2.8282	2.7360	3.6152		3.6437	2.6086	4.1852
F8	2.8282	2.4027	1.3824	2.3381	4.1852	2.6086	3.6437		3.6152	2.7360
F9	4.2701	2.9353	2.3805	1.3526	5.1502	5.1452	2.6086	3.6152		2.2529
F10	4.8320	3.7175	2.3642	1.3571	6.0603	5.1502	4.1852	2.7360	2.2529

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: MP2=FULL/3-21G

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	125.014	C1	C2	F7	118.706
C2	C1	F5	122.838	C2	C1	F6	124.669
C2	C3	C4	125.014	C2	C3	F8	116.280
C3	C2	F7	116.280	C3	C4	F9	124.669
C3	C4	F10	122.838	C4	C3	F8	118.706
F5	C1	F6	112.492	F9	C4	F10	112.492

	hartrees
Energy at 0K	-745.018117
Energy at 298.15K	-745.019192
HF Energy	-743.936012
Nuclear repulsion energy	560.432605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1826	1743	52.81
2	A	1401	1337	12.04
3	A	1376	1314	99.55
4	A	1145	1093	159.34
5	A	699	668	0.03
6	A	677	647	1.93
7	A	530	506	0.05
8	A	465	444	0.67
9	A	373	356	1.70
10	A	248	237	0.25
11	A	190	182	0.37
12	A	104	100	0.47
13	A	45	43	0.00
14	B	1805	1724	122.49
15	B	1362	1300	182.06
16	B	1236	1180	59.71
17	B	964	920	102.72
18	B	606	578	3.55
19	B	595	569	7.06
20	B	556	531	4.74
21	B	394	376	5.01
22	B	292	279	4.16
23	B	206	197	6.11
24	B	112	107	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	1.522	-0.380
C2	0.264	0.676	0.636
C3	-0.264	-0.676	0.636
C4	-0.091	-1.522	-0.380
F5	0.607	2.771	-0.432
F6	-0.607	1.199	-1.496
F7	0.962	1.098	1.757
F8	-0.962	-1.098	1.757
F9	0.607	-1.199	-1.496
F10	-0.607	-2.771	-0.432

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3333	2.4471	3.0492	1.3525	1.3554	2.3454	3.5409	2.9858	4.3498
C2	1.3333		1.4510	2.4471	2.3767	2.3616	1.3859	2.4299	2.8597	3.7122
C3	2.4471	1.4510		1.3333	3.7122	2.8597	2.4299	1.3859	2.3616	2.3767
C4	3.0492	2.4471	1.3333		4.3498	2.9858	3.5409	2.3454	1.3554	1.3525
F5	1.3525	2.3767	3.7122	4.3498		2.2531	2.7774	4.7140	4.1105	5.6738
F6	1.3554	2.3616	2.8597	2.9858	2.2531		3.6122	3.9977	2.6880	4.1105
F7	2.3454	1.3859	2.4299	3.5409	2.7774	3.6122		2.9194	3.9977	4.7140
F8	3.5409	2.4299	1.3859	2.3454	4.7140	3.9977	2.9194		3.6122	2.7774
F9	2.9858	2.8597	2.3616	1.3554	4.1105	2.6880	3.9977	3.6122		2.2531
F10	4.3498	3.7122	2.3767	1.3525	5.6738	4.1105	4.7140	2.7774	2.2531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.961	C1	C2	F7	119.191
C2	C1	F5	124.485	C2	C1	F6	122.881
C2	C3	C4	122.961	C2	C3	F8	117.842
C3	C2	F7	117.842	C3	C4	F9	122.881
C3	C4	F10	124.485	C4	C3	F8	119.191
F5	C1	F6	112.621	F9	C4	F10	112.621

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)