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	hartrees
Energy at 0K	-708.761459
Energy at 298.15K
HF Energy	-708.761459
Nuclear repulsion energy	507.746948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1881	1806	120.41
2	A'	1426	1369	218.73
3	A'	1387	1331	159.70
4	A'	1293	1241	115.06
5	A'	1258	1208	95.96
6	A'	1055	1013	202.70
7	A'	749	719	13.00
8	A'	642	616	17.70
9	A'	593	569	2.09
10	A'	494	474	5.62
11	A'	365	351	2.74
12	A'	353	339	0.24
13	A'	243	233	0.76
14	A'	194	186	2.56
15	A"	1256	1205	249.45
16	A"	708	679	7.22
17	A"	575	552	0.03
18	A"	456	438	4.75
19	A"	245	236	1.34
20	A"	132	127	0.34
21	A"	19	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	0.984	0.000
C2	-0.250	0.495	0.000
C3	-0.577	-0.945	0.000
F4	1.228	2.299	0.000
F5	2.099	0.263	0.000
F6	-1.325	1.329	0.000
F7	0.548	-1.706	0.000
F8	-1.325	-1.271	1.096
F9	-1.325	-1.271	-1.096

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3215	2.4783	1.3389	1.3330	2.3290	2.7247	3.4043	3.4043
C2	1.3215		1.4773	2.3322	2.3603	1.3610	2.3418	2.3399	2.3399
C3	2.4783	1.4773		3.7133	2.9367	2.3941	1.3589	1.3659	1.3659
F4	1.3389	2.3322	3.7133		2.2149	2.7316	4.0632	4.5238	4.5238
F5	1.3330	2.3603	2.9367	2.2149		3.5866	2.5068	3.9089	3.9089
F6	2.3290	1.3610	2.3941	2.7316	3.5866		3.5672	2.8209	2.8209
F7	2.7247	2.3418	1.3589	4.0632	2.5068	3.5672		2.2139	2.2139
F8	3.4043	2.3399	1.3659	4.5238	3.9089	2.8209	2.2139		2.1913
F9	3.4043	2.3399	1.3659	4.5238	3.9089	2.8209	2.2139	2.1913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.534	C1	C2	F6	120.502
C2	C1	F4	122.483	C2	C1	F5	125.537
C2	C3	F7	111.243	C2	C3	F8	110.707
C2	C3	F9	110.707	C3	C2	F6	114.964
F4	C1	F5	111.980	F7	C3	F8	108.683
F7	C3	F9	108.683	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBE1PBE/3-21G*

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	0.636
2	C	0.089
3	C	0.843
4	F	-0.251
5	F	-0.245
6	F	-0.254
7	F	-0.273
8	F	-0.272
9	F	-0.272

	x	y	z	Total
	0.810	0.597	0.000	1.006
CHELPG
AIM
ESP

	x	y	z
x	5.481	0.689	0.000
y	0.689	4.338	0.000
z	0.000	0.000	2.444

<r²>	294.485
(<r²>)^1/2	17.161

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)