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	hartrees
Energy at 0K	-712.783268
Energy at 298.15K
HF Energy	-712.783268
Nuclear repulsion energy	496.802578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1773	1773	134.77
2	A'	1324	1324	179.32
3	A'	1256	1256	165.06
4	A'	1146	1146	63.00
5	A'	1130	1130	176.69
6	A'	964	964	249.22
7	A'	693	693	7.29
8	A'	597	597	15.80
9	A'	552	552	0.85
10	A'	462	462	5.00
11	A'	346	346	1.98
12	A'	336	336	0.67
13	A'	247	247	0.72
14	A'	172	172	2.34
15	A"	1091	1091	260.06
16	A"	607	607	0.96
17	A"	499	499	0.81
18	A"	414	414	4.70
19	A"	225	225	1.71
20	A"	114	114	0.53
21	A"	12i	12i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	1.432	0.000
C2	-0.495	0.173	0.000
C3	0.281	-1.099	0.000
F4	-0.854	2.518	0.000
F5	1.285	1.789	0.000
F6	-1.869	-0.025	0.000
F7	1.656	-0.871	0.000
F8	-0.029	-1.874	1.124
F9	-0.029	-1.874	-1.124

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3426	2.5504	1.3634	1.3616	2.3472	2.8535	3.4923	3.4923
C2	1.3426		1.4902	2.3720	2.4040	1.3884	2.3907	2.3815	2.3815
C3	2.5504	1.4902		3.7908	3.0577	2.4036	1.3940	1.3999	1.3999
F4	1.3634	2.3720	3.7908		2.2597	2.7377	4.2167	4.6080	4.6080
F5	1.3616	2.4040	3.0577	2.2597		3.6385	2.6852	4.0508	4.0508
F6	2.3472	1.3884	2.4036	2.7377	3.6385		3.6252	2.8407	2.8407
F7	2.8535	2.3907	1.3940	4.2167	2.6852	3.6252		2.2605	2.2605
F8	3.4923	2.3815	1.3999	4.6080	4.0508	2.8407	2.2605		2.2475
F9	3.4923	2.3815	1.3999	4.6080	4.0508	2.8407	2.2605	2.2475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.319	C1	C2	F6	118.497
C2	C1	F4	122.463	C2	C1	F5	125.489
C2	C3	F7	111.933	C2	C3	F8	110.940
C2	C3	F9	110.940	C3	C2	F6	113.184
F4	C1	F5	112.048	F7	C3	F8	108.018
F7	C3	F9	108.018	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B97D3/6-31G

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	0.534
2	C	0.208
3	C	0.718
4	F	-0.231
5	F	-0.227
6	F	-0.262
7	F	-0.249
8	F	-0.245
9	F	-0.245

	x	y	z	Total
	0.128	1.105	0.000	1.112
CHELPG
AIM
ESP

	x	y	z
x	5.067	0.496	0.000
y	0.496	6.658	0.000
z	0.000	0.000	3.116

<r²>	307.903
(<r²>)^1/2	17.547

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)