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	hartrees
Energy at 0K	-713.470398
Energy at 298.15K
HF Energy	-713.470398
Nuclear repulsion energy	512.410533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1859	1859	173.36
2	A'	1418	1418	247.90
3	A'	1361	1361	208.92
4	A'	1242	1242	183.73
5	A'	1232	1232	155.33
6	A'	1060	1060	301.61
7	A'	782	782	12.75
8	A'	667	667	14.87
9	A'	609	609	0.22
10	A'	519	519	3.20
11	A'	374	374	0.26
12	A'	366	366	1.17
13	A'	260	260	0.85
14	A'	176	176	1.26
15	A"	1187	1187	301.34
16	A"	683	683	2.06
17	A"	583	583	0.38
18	A"	471	471	2.17
19	A"	251	251	0.64
20	A"	129	129	0.26
21	A"	39	39	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.418	0.000
C2	-0.499	0.181	0.000
C3	0.280	-1.097	0.000
F4	-0.800	2.465	0.000
F5	1.236	1.747	0.000
F6	-1.818	-0.005	0.000
F7	1.591	-0.881	0.000
F8	-0.023	-1.830	1.075
F9	-0.023	-1.830	-1.075

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3258	2.5336	1.3036	1.3010	2.2905	2.8092	3.4220	3.4220
C2	1.3258		1.4968	2.3040	2.3368	1.3316	2.3444	2.3296	2.3296
C3	2.5336	1.4968		3.7224	2.9997	2.3650	1.3286	1.3361	1.3361
F4	1.3036	2.3040	3.7224		2.1588	2.6718	4.1125	4.4957	4.4957
F5	1.3010	2.3368	2.9997	2.1588		3.5202	2.6511	3.9414	3.9414
F6	2.2905	1.3316	2.3650	2.6718	3.5202		3.5195	2.7761	2.7761
F7	2.8092	2.3444	1.3286	4.1125	2.6511	3.5195		2.1595	2.1595
F8	3.4220	2.3296	1.3361	4.4957	3.9414	2.7761	2.1595		2.1494
F9	3.4220	2.3296	1.3361	4.4957	3.9414	2.7761	2.1595	2.1494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.585	C1	C2	F6	119.069
C2	C1	F4	122.388	C2	C1	F5	125.645
C2	C3	F7	112.007	C2	C3	F8	110.512
C2	C3	F9	110.512	C3	C2	F6	113.346
F4	C1	F5	111.967	F7	C3	F8	108.273
F7	C3	F9	108.273	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: mPW1PW91/Def2TZVPP

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	0.348
2	C	0.037
3	C	0.462
4	F	-0.125
5	F	-0.119
6	F	-0.161
7	F	-0.146
8	F	-0.148
9	F	-0.148

	x	y	z
x	5.659	0.379	0.000
y	0.379	7.303	0.000
z	0.000	0.000	4.411

<r²>	293.031
(<r²>)^1/2	17.118

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)