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	hartrees
Energy at 0K	-713.319191
Energy at 298.15K
HF Energy	-713.319191
Nuclear repulsion energy	496.610672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1807	1737	156.10
2	A'	1328	1277	171.68
3	A'	1243	1195	190.34
4	A'	1140	1096	92.83
5	A'	1100	1057	165.18
6	A'	960	923	258.62
7	A'	696	669	8.87
8	A'	602	579	18.15
9	A'	553	531	1.27
10	A'	461	443	7.18
11	A'	347	334	2.65
12	A'	335	322	0.59
13	A'	244	234	1.19
14	A'	168	161	2.97
15	A"	1059	1018	283.46
16	A"	646	621	2.35
17	A"	521	501	0.56
18	A"	417	401	6.10
19	A"	230	221	2.30
20	A"	123	118	0.87
21	A"	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.436	0.000
C2	-0.503	0.182	0.000
C3	0.278	-1.101	0.000
F4	-0.837	2.527	0.000
F5	1.284	1.785	0.000
F6	-1.875	-0.018	0.000
F7	1.652	-0.881	0.000
F8	-0.028	-1.879	1.122
F9	-0.028	-1.879	-1.122

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3416	2.5549	1.3589	1.3575	2.3511	2.8623	3.4996	3.4996
C2	1.3416		1.5014	2.3693	2.4013	1.3864	2.4036	2.3939	2.3939
C3	2.5549	1.5014		3.7953	3.0560	2.4101	1.3919	1.3991	1.3991
F4	1.3589	2.3693	3.7953		2.2478	2.7485	4.2211	4.6183	4.6183
F5	1.3575	2.4013	3.0560	2.2478		3.6377	2.6916	4.0501	4.0501
F6	2.3511	1.3864	2.4101	2.7485	3.6377		3.6319	2.8525	2.8525
F7	2.8623	2.4036	1.3919	4.2211	2.6916	3.6319		2.2530	2.2530
F8	3.4996	2.3939	1.3991	4.6183	4.0501	2.8525	2.2530		2.2434
F9	3.4996	2.3939	1.3991	4.6183	4.0501	2.8525	2.2530	2.2434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.878	C1	C2	F6	119.038
C2	C1	F4	122.648	C2	C1	F5	125.665
C2	C3	F7	112.294	C2	C3	F8	111.196
C2	C3	F9	111.196	C3	C2	F6	113.084
F4	C1	F5	111.687	F7	C3	F8	107.649
F7	C3	F9	107.649	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/SDD

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	0.402
2	C	0.130
3	C	0.451
4	F	-0.156
5	F	-0.145
6	F	-0.171
7	F	-0.168
8	F	-0.171
9	F	-0.171

	x	y	z	Total
	0.145	1.221	0.000	1.229
CHELPG
AIM
ESP

	x	y	z
x	5.156	0.563	0.000
y	0.563	6.740	0.000
z	0.000	0.000	3.324

<r²>	309.837
(<r²>)^1/2	17.602

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)