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	hartrees
Energy at 0K	-713.076570
Energy at 298.15K
HF Energy	-713.076570
Nuclear repulsion energy	494.725031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1747	1734	128.35
2	A'	1303	1293	166.26
3	A'	1232	1223	154.53
4	A'	1127	1119	59.32
5	A'	1107	1099	165.46
6	A'	950	942	235.41
7	A'	682	677	6.61
8	A'	587	582	15.05
9	A'	544	540	0.83
10	A'	455	451	4.62
11	A'	341	339	2.04
12	A'	330	327	0.56
13	A'	241	239	0.69
14	A'	171	170	2.32
15	A"	1070	1062	245.45
16	A"	600	595	0.74
17	A"	491	488	0.51
18	A"	406	403	4.15
19	A"	221	219	1.57
20	A"	114	113	0.52
21	A"	9	9	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.433	0.000
C2	-0.499	0.173	0.000
C3	0.280	-1.101	0.000
F4	-0.853	2.529	0.000
F5	1.295	1.785	0.000
F6	-1.883	-0.023	0.000
F7	1.662	-0.863	0.000
F8	-0.028	-1.883	1.129
F9	-0.028	-1.883	-1.129

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3457	2.5523	1.3712	1.3697	2.3578	2.8506	3.5028	3.5028
C2	1.3457		1.4925	2.3826	2.4131	1.3970	2.3962	2.3919	2.3919
C3	2.5523	1.4925		3.8019	3.0596	2.4159	1.4024	1.4077	1.4077
F4	1.3712	2.3826	3.8019		2.2730	2.7519	4.2218	4.6277	4.6277
F5	1.3697	2.4131	3.0596	2.2730		3.6567	2.6733	4.0599	4.0599
F6	2.3578	1.3970	2.4159	2.7519	3.6567		3.6424	2.8587	2.8587
F7	2.8506	2.3962	1.4024	4.2218	2.6733	3.6424		2.2741	2.2741
F8	3.5028	2.3919	1.4077	4.6277	4.0599	2.8587	2.2741		2.2586
F9	3.5028	2.3919	1.4077	4.6277	4.0599	2.8587	2.2741	2.2586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.042	C1	C2	F6	118.543
C2	C1	F4	122.546	C2	C1	F5	125.403
C2	C3	F7	111.693	C2	C3	F8	111.085
C2	C3	F9	111.085	C3	C2	F6	113.414
F4	C1	F5	112.051	F7	C3	F8	108.045
F7	C3	F9	108.045	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: BLYP/6-31G

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	0.473
2	C	0.219
3	C	0.641
4	F	-0.210
5	F	-0.205
6	F	-0.242
7	F	-0.228
8	F	-0.224
9	F	-0.224

	x	y	z	Total
	0.102	1.080	0.000	1.085
CHELPG
AIM
ESP

	x	y	z
x	5.146	0.497	0.000
y	0.497	6.757	0.000
z	0.000	0.000	3.130

<r²>	309.851
(<r²>)^1/2	17.603

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)