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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	-750.629453
Energy at 298.15K	-750.620476
HF Energy	-747.971852
Nuclear repulsion energy	569.227652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2067	2067	0.00
2	A_g	1571	1571	0.00
3	A_g	1469	1469	0.00
4	A_g	1294	1294	0.00
5	A_g	782	782	0.00
6	A_g	641	641	0.00
7	A_g	408	408	0.00
8	A_g	382	382	0.00
9	A_g	239	239	0.00
10	A_u	683	683	12.03
11	A_u	390	390	10.75
12	A_u	125	125	0.24
13	A_u	11i	11i	0.15
14	B_g	753	753	0.00
15	B_g	545	545	0.00
16	B_g	204	204	0.00
17	B_u	1988	1988	530.08
18	B_u	1503	1503	471.66
19	B_u	1327	1327	463.85
20	B_u	1051	1051	370.85
21	B_u	684	684	6.81
22	B_u	545	545	4.21
23	B_u	311	311	8.32
24	B_u	147	147	1.22

Atom	x (Å)	y (Å)
C1	0.156	1.839
C2	0.466	0.562
C3	-0.466	-0.562
C4	-0.156	-1.839
F5	1.043	2.780
F6	-1.043	2.318
F7	1.750	0.234
F8	-1.750	-0.234
F9	1.043	-2.318
F10	-1.043	-2.780

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3138	2.4809	3.6914	1.2933	1.2916	2.2619	2.8162	4.2505	4.7723
C2	1.3138		1.4613	2.4809	2.2914	2.3153	1.3248	2.3551	2.9374	3.6676
C3	2.4809	1.4613		1.3138	3.6676	2.9374	2.3551	1.3248	2.3153	2.2914
C4	3.6914	2.4809	1.3138		4.7723	4.2505	2.8162	2.2619	1.2916	1.2933
F5	1.2933	2.2914	3.6676	4.7723		2.1374	2.6422	4.1094	5.0978	5.9388
F6	1.2916	2.3153	2.9374	4.2505	2.1374		3.4849	2.6478	5.0836	5.0978
F7	2.2619	1.3248	2.3551	2.8162	2.6422	3.4849		3.5309	2.6478	4.1094
F8	2.8162	2.3551	1.3248	2.2619	4.1094	2.6478	3.5309		3.4849	2.6422
F9	4.2505	2.9374	2.3153	1.2916	5.0978	5.0836	2.6478	3.4849		2.1374
F10	4.7723	3.6676	2.2914	1.2933	5.9388	5.0978	4.1094	2.6422	2.1374

All results from a given calculation for C₄F₆ (perfluorobutadiene)

using model chemistry: CBS-Q

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	126.673	C1	C2	F7	118.010
C2	C1	F5	123.025	C2	C1	F6	125.413
C2	C3	C4	126.673	C2	C3	F8	115.317
C3	C2	F7	115.317	C3	C4	F9	125.413
C3	C4	F10	123.025	C4	C3	F8	118.010
F5	C1	F6	111.562	F9	C4	F10	111.562

	hartrees
Energy at 0K	-750.631405
Energy at 298.15K	-750.633621
HF Energy	-747.973094
Nuclear repulsion energy	572.488168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2049	2049	93.93
2	A	1541	1541	0.24
3	A	1484	1484	243.42
4	A	1254	1254	366.95
5	A	787	787	0.04
6	A	762	762	2.00
7	A	602	602	0.45
8	A	524	524	0.94
9	A	410	410	1.08
10	A	279	279	0.22
11	A	207	207	0.50
12	A	106	106	0.52
13	A	47	47	0.00
14	B	2024	2024	315.71
15	B	1499	1499	320.88
16	B	1323	1323	166.21
17	B	1073	1073	242.46
18	B	726	726	8.65
19	B	687	687	8.40
20	B	623	623	5.11
21	B	465	465	7.25
22	B	323	323	5.73
23	B	228	228	5.66
24	B	121	121	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.175	1.571	-0.360
C2	0.162	0.712	0.570
C3	-0.162	-0.712	0.570
C4	0.175	-1.571	-0.360
F5	0.162	2.817	-0.355
F6	-0.847	1.264	-1.420
F7	0.824	1.146	1.635
F8	-0.824	-1.146	1.635
F9	0.847	-1.264	-1.420
F10	-0.162	-2.817	-0.355

	C1	C2	C3	C4	F5	F6	F7	F8	F9	F10
C1		1.3104	2.4650	3.1617	1.2909	1.2925	2.2711	3.4327	3.1943	4.3885
C2	1.3104		1.4598	2.4650	2.2997	2.2987	1.3269	2.3574	2.8865	3.6625
C3	2.4650	1.4598		1.3104	3.6625	2.8865	2.3574	1.3269	2.2987	2.2997
C4	3.1617	2.4650	1.3104		4.3885	3.1943	3.4327	2.2711	1.2925	1.2909
F5	1.2909	2.2997	3.6625	4.3885		2.1372	2.6813	4.5429	4.2729	5.6439
F6	1.2925	2.2987	2.8865	3.1943	2.1372		3.4842	3.8910	3.0420	4.2729
F7	2.2711	1.3269	2.3574	3.4327	2.6813	3.4842		2.8233	3.8910	4.5429
F8	3.4327	2.3574	1.3269	2.2711	4.5429	3.8910	2.8233		3.4842	2.6813
F9	3.1943	2.8865	2.2987	1.2925	4.2729	3.0420	3.8910	3.4842		2.1372
F10	4.3885	3.6625	2.2997	1.2909	5.6439	4.2729	4.5429	2.6813	2.1372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.619	C1	C2	F7	118.889
C2	C1	F5	124.273	C2	C1	F6	124.045
C2	C3	C4	125.619	C2	C3	F8	115.465
C3	C2	F7	115.465	C3	C4	F9	124.045
C3	C4	F10	124.273	C4	C3	F8	118.889
F5	C1	F6	111.640	F9	C4	F10	111.640

All results from a given calculation for C4F6 (perfluorobutadiene)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for C₄F₆ (perfluorobutadiene)