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	hartrees
Energy at 0K	-712.737675
Energy at 298.15K
HF Energy	-712.737675
Nuclear repulsion energy	511.389888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1883	1811	168.34
2	A'	1442	1387	249.37
3	A'	1378	1325	213.50
4	A'	1250	1203	146.21
5	A'	1244	1196	212.15
6	A'	1056	1016	300.74
7	A'	778	748	12.47
8	A'	663	638	15.29
9	A'	606	582	0.40
10	A'	515	495	3.38
11	A'	372	357	0.73
12	A'	364	350	0.82
13	A'	248	239	0.87
14	A'	177	170	1.57
15	A"	1212	1166	318.06
16	A"	673	647	3.05
17	A"	580	558	0.43
18	A"	470	452	2.68
19	A"	246	237	0.77
20	A"	125	120	0.27
21	A"	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.415	0.000
C2	-0.510	0.177	0.000
C3	0.275	-1.094	0.000
F4	-0.788	2.476	0.000
F5	1.248	1.727	0.000
F6	-1.835	-0.007	0.000
F7	1.590	-0.862	0.000
F8	-0.022	-1.833	1.077
F9	-0.022	-1.833	-1.077

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3317	2.5264	1.3089	1.3071	2.3045	2.7898	3.4226	3.4226
C2	1.3317		1.4935	2.3162	2.3442	1.3371	2.3428	2.3321	2.3321
C3	2.5264	1.4935		3.7248	2.9839	2.3733	1.3345	1.3399	1.3399
F4	1.3089	2.3162	3.7248		2.1695	2.6946	4.0987	4.5077	4.5077
F5	1.3071	2.3442	2.9839	2.1695		3.5369	2.6120	3.9307	3.9307
F6	2.3045	1.3371	2.3733	2.6946	3.5369		3.5294	2.7897	2.7897
F7	2.7898	2.3428	1.3345	4.0987	2.6120	3.5294		2.1678	2.1678
F8	3.4226	2.3321	1.3399	4.5077	3.9307	2.7897	2.1678		2.1540
F9	3.4226	2.3321	1.3399	4.5077	3.9307	2.7897	2.1678	2.1540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.733	C1	C2	F6	119.430
C2	C1	F4	122.602	C2	C1	F5	125.342
C2	C3	F7	111.750	C2	C3	F8	110.672
C2	C3	F9	110.672	C3	C2	F6	113.837
F4	C1	F5	112.056	F7	C3	F8	108.298
F7	C3	F9	108.298	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.330
2	C	-0.049
3	C	0.543
4	F	-0.110
5	F	-0.097
6	F	-0.148
7	F	-0.151
8	F	-0.159
9	F	-0.159

	x	y	z	Total
	0.194	1.060	0.000	1.078
CHELPG
AIM
ESP

	x	y	z
x	4.713	0.437	0.000
y	0.437	6.319	0.000
z	0.000	0.000	3.251

<r²>	293.096
(<r²>)^1/2	17.120

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)