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	hartrees
Energy at 0K	-712.989952
Energy at 298.15K
HF Energy	-712.989952
Nuclear repulsion energy	504.509289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1772	1741	163.60
2	A'	1334	1311	233.13
3	A'	1276	1254	226.33
4	A'	1167	1147	151.72
5	A'	1136	1117	183.56
6	A'	992	975	325.58
7	A'	731	718	8.00
8	A'	628	617	12.74
9	A'	573	563	0.17
10	A'	487	479	3.05
11	A'	356	350	0.28
12	A'	349	343	1.09
13	A'	253	249	0.72
14	A'	168	165	1.32
15	A"	1086	1067	320.29
16	A"	612	602	0.68
17	A"	532	523	1.44
18	A"	440	432	2.06
19	A"	235	231	0.68
20	A"	117	115	0.30
21	A"	14	14	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.438	0.000
C2	-0.498	0.180	0.000
C3	0.283	-1.108	0.000
F4	-0.825	2.497	0.000
F5	1.254	1.779	0.000
F6	-1.838	-0.008	0.000
F7	1.620	-0.892	0.000
F8	-0.025	-1.857	1.095
F9	-0.025	-1.857	-1.095

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3437	2.5646	1.3268	1.3242	2.3190	2.8525	3.4723	3.4723
C2	1.3437		1.5063	2.3397	2.3717	1.3539	2.3737	2.3605	2.3605
C3	2.5646	1.5063		3.7712	3.0455	2.3900	1.3540	1.3622	1.3622
F4	1.3268	2.3397	3.7712		2.1998	2.7019	4.1788	4.5601	4.5601
F5	1.3242	2.3717	3.0455	2.1998		3.5717	2.6956	4.0069	4.0069
F6	2.3190	1.3539	2.3900	2.7019	3.5717		3.5698	2.8117	2.8117
F7	2.8525	2.3737	1.3540	4.1788	2.6956	3.5698		2.1996	2.1996
F8	3.4723	2.3605	1.3622	4.5601	4.0069	2.8117	2.1996		2.1899
F9	3.4723	2.3605	1.3622	4.5601	4.0069	2.8117	2.1996	2.1899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.185	C1	C2	F6	118.559
C2	C1	F4	122.357	C2	C1	F5	125.486
C2	C3	F7	112.060	C2	C3	F8	110.654
C2	C3	F9	110.654	C3	C2	F6	113.256
F4	C1	F5	112.157	F7	C3	F8	108.150
F7	C3	F9	108.150	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B97D3/6-31+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	0.520
2	C	0.188
3	C	0.881
4	F	-0.242
5	F	-0.251
6	F	-0.286
7	F	-0.295
8	F	-0.257
9	F	-0.257

	x	y	z	Total
	0.232	1.099	0.000	1.123
CHELPG
AIM
ESP

	x	y	z
x	6.269	0.413	0.000
y	0.413	8.151	0.000
z	0.000	0.000	4.806

<r²>	301.560
(<r²>)^1/2	17.365

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)