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	hartrees
Energy at 0K	-712.732265
Energy at 298.15K
HF Energy	-712.732265
Nuclear repulsion energy	510.333408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1870	1785	177.32
2	A'	1423	1358	245.22
3	A'	1365	1303	226.02
4	A'	1238	1182	177.70
5	A'	1231	1175	176.64
6	A'	1052	1004	305.74
7	A'	773	738	12.07
8	A'	656	627	16.83
9	A'	600	573	0.33
10	A'	508	485	3.95
11	A'	369	353	0.48
12	A'	361	345	1.19
13	A'	253	242	0.96
14	A'	169	162	1.43
15	A"	1188	1134	320.77
16	A"	660	630	2.62
17	A"	568	542	0.79
18	A"	461	440	3.02
19	A"	243	232	0.84
20	A"	124	118	0.37
21	A"	25	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.422	0.000
C2	-0.500	0.179	0.000
C3	0.279	-1.099	0.000
F4	-0.805	2.474	0.000
F5	1.245	1.748	0.000
F6	-1.826	-0.006	0.000
F7	1.597	-0.875	0.000
F8	-0.023	-1.838	1.080
F9	-0.023	-1.838	-1.080

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3309	2.5382	1.3111	1.3094	2.2996	2.8110	3.4334	3.4334
C2	1.3309		1.4963	2.3153	2.3464	1.3387	2.3472	2.3367	2.3367
C3	2.5382	1.4963		3.7335	3.0058	2.3714	1.3368	1.3431	1.3431
F4	1.3111	2.3153	3.7335		2.1748	2.6822	4.1218	4.5131	4.5131
F5	1.3094	2.3464	3.0058	2.1748		3.5364	2.6468	3.9534	3.9534
F6	2.2996	1.3387	2.3714	2.6822	3.5364		3.5315	2.7874	2.7874
F7	2.8110	2.3472	1.3368	4.1218	2.6468	3.5315		2.1720	2.1720
F8	3.4334	2.3367	1.3431	4.5131	3.9534	2.7874	2.1720		2.1601
F9	3.4334	2.3367	1.3431	4.5131	3.9534	2.7874	2.1720	2.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.639	C1	C2	F6	118.946
C2	C1	F4	122.404	C2	C1	F5	125.420
C2	C3	F7	111.762	C2	C3	F8	110.649
C2	C3	F9	110.649	C3	C2	F6	113.416
F4	C1	F5	112.176	F7	C3	F8	108.281
F7	C3	F9	108.281	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HSEh1PBE/6-31+G**

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	0.562
2	C	0.177
3	C	0.943
4	F	-0.257
5	F	-0.268
6	F	-0.304
7	F	-0.314
8	F	-0.269
9	F	-0.269

	x	y	z	Total
	0.242	1.074	0.000	1.101
CHELPG
AIM
ESP

	x	y	z
x	5.835	0.439	0.000
y	0.439	7.583	0.000
z	0.000	0.000	4.544

<r²>	295.393
(<r²>)^1/2	17.187

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)