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	hartrees
Energy at 0K	-712.677527
Energy at 298.15K
HF Energy	-712.677527
Nuclear repulsion energy	505.600477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1783	1773	146.44
2	A'	1362	1354	223.02
3	A'	1301	1293	202.26
4	A'	1183	1177	126.33
5	A'	1165	1158	189.42
6	A'	1001	996	287.45
7	A'	737	733	8.62
8	A'	632	628	12.33
9	A'	576	573	0.10
10	A'	491	488	2.61
11	A'	356	354	0.61
12	A'	348	346	0.61
13	A'	240	238	0.60
14	A'	173	172	1.32
15	A"	1123	1117	293.05
16	A"	622	618	1.28
17	A"	544	541	0.43
18	A"	444	442	1.35
19	A"	234	233	0.45
20	A"	119	118	0.17
21	A"	31	31	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.428	0.000
C2	-0.515	0.175	0.000
C3	0.277	-1.101	0.000
F4	-0.801	2.500	0.000
F5	1.263	1.746	0.000
F6	-1.855	-0.007	0.000
F7	1.609	-0.864	0.000
F8	-0.022	-1.854	1.092
F9	-0.022	-1.854	-1.092

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3469	2.5463	1.3255	1.3231	2.3279	2.8131	3.4591	3.4591
C2	1.3469		1.5014	2.3428	2.3725	1.3518	2.3649	2.3563	2.3563
C3	2.5463	1.5014		3.7587	3.0124	2.3958	1.3534	1.3596	1.3596
F4	1.3255	2.3428	3.7587		2.1975	2.7193	4.1386	4.5563	4.5563
F5	1.3231	2.3725	3.0124	2.1975		3.5763	2.6328	3.9751	3.9751
F6	2.3279	1.3518	2.3958	2.7193	3.5763		3.5685	2.8222	2.8222
F7	2.8131	2.3649	1.3534	4.1386	2.6328	3.5685		2.1981	2.1981
F8	3.4591	2.3563	1.3596	4.5563	3.9751	2.8222	2.1981		2.1832
F9	3.4591	2.3563	1.3596	4.5563	3.9751	2.8222	2.1981	2.1832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.671	C1	C2	F6	119.216
C2	C1	F4	122.479	C2	C1	F5	125.389
C2	C3	F7	111.765	C2	C3	F8	110.801
C2	C3	F9	110.801	C3	C2	F6	114.114
F4	C1	F5	112.132	F7	C3	F8	108.239
F7	C3	F9	108.239	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBEultrafine/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	0.254
2	C	-0.037
3	C	0.433
4	F	-0.082
5	F	-0.069
6	F	-0.116
7	F	-0.122
8	F	-0.131
9	F	-0.131

	x	y	z	Total
	0.148	1.060	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	5.050	0.407	0.000
y	0.407	6.784	0.000
z	0.000	0.000	3.404

<r²>	298.667
(<r²>)^1/2	17.282

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)