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	hartrees
Energy at 0K	-712.999959
Energy at 298.15K
HF Energy	-712.999959
Nuclear repulsion energy	505.647977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1786	1770	150.50
2	A'	1355	1344	235.50
3	A'	1292	1281	204.00
4	A'	1177	1167	126.04
5	A'	1162	1152	207.75
6	A'	999	991	308.14
7	A'	735	729	8.53
8	A'	634	629	11.47
9	A'	578	573	0.07
10	A'	493	489	2.57
11	A'	358	355	0.35
12	A'	351	348	0.88
13	A'	248	246	0.68
14	A'	168	166	1.38
15	A"	1118	1108	307.08
16	A"	622	617	1.03
17	A"	546	541	0.86
18	A"	448	444	1.70
19	A"	237	235	0.60
20	A"	118	117	0.21
21	A"	18	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.431	0.000
C2	-0.509	0.177	0.000
C3	0.280	-1.103	0.000
F4	-0.807	2.499	0.000
F5	1.258	1.756	0.000
F6	-1.848	-0.008	0.000
F7	1.612	-0.878	0.000
F8	-0.023	-1.853	1.091
F9	-0.023	-1.853	-1.091

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3447	2.5529	1.3243	1.3217	2.3239	2.8296	3.4609	3.4609
C2	1.3447		1.5044	2.3405	2.3695	1.3512	2.3693	2.3558	2.3558
C3	2.5529	1.5044		3.7627	3.0221	2.3927	1.3513	1.3582	1.3582
F4	1.3243	2.3405	3.7627		2.1944	2.7146	4.1538	4.5546	4.5546
F5	1.3217	2.3695	3.0221	2.1944		3.5716	2.6575	3.9822	3.9822
F6	2.3239	1.3512	2.3927	2.7146	3.5716		3.5673	2.8146	2.8146
F7	2.8296	2.3693	1.3513	4.1538	2.6575	3.5673		2.1947	2.1947
F8	3.4609	2.3558	1.3582	4.5546	3.9822	2.8146	2.1947		2.1826
F9	3.4609	2.3558	1.3582	4.5546	3.9822	2.8146	2.1947	2.1826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.189	C1	C2	F6	119.082
C2	C1	F4	122.538	C2	C1	F5	125.401
C2	C3	F7	112.015	C2	C3	F8	110.664
C2	C3	F9	110.664	C3	C2	F6	113.730
F4	C1	F5	112.061	F7	C3	F8	108.193
F7	C3	F9	108.193	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B97D3/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	0.300
2	C	-0.021
3	C	0.505
4	F	-0.103
5	F	-0.091
6	F	-0.140
7	F	-0.144
8	F	-0.153
9	F	-0.153

	x	y	z	Total
	0.175	1.059	0.000	1.073
CHELPG
AIM
ESP

	x	y	z
x	5.002	0.410	0.000
y	0.410	6.726	0.000
z	0.000	0.000	3.377

<r²>	298.955
(<r²>)^1/2	17.290

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)