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	hartrees
Energy at 0K	-713.115448
Energy at 298.15K
HF Energy	-713.115448
Nuclear repulsion energy	511.269743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1894	1796	160.68
2	A'	1445	1371	254.11
3	A'	1388	1317	188.76
4	A'	1272	1206	112.98
5	A'	1257	1192	217.68
6	A'	1069	1014	274.75
7	A'	780	740	13.31
8	A'	662	628	15.51
9	A'	606	574	0.50
10	A'	513	487	3.13
11	A'	371	352	0.49
12	A'	364	345	1.04
13	A'	254	240	1.05
14	A'	175	166	1.44
15	A"	1239	1175	292.19
16	A"	654	621	2.27
17	A"	567	538	1.31
18	A"	466	442	3.29
19	A"	241	229	0.88
20	A"	123	117	0.30
21	A"	24	22	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.417	0.000
C2	-0.507	0.180	0.000
C3	0.278	-1.097	0.000
F4	-0.794	2.475	0.000
F5	1.248	1.727	0.000
F6	-1.831	-0.005	0.000
F7	1.592	-0.867	0.000
F8	-0.023	-1.831	1.079
F9	-0.023	-1.831	-1.079

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3281	2.5320	1.3098	1.3085	2.3003	2.7974	3.4226	3.4226
C2	1.3281		1.4988	2.3136	2.3396	1.3374	2.3456	2.3329	2.3329
C3	2.5320	1.4988		3.7302	2.9868	2.3747	1.3347	1.3389	1.3389
F4	1.3098	2.3136	3.7302		2.1749	2.6888	4.1071	4.5064	4.5064
F5	1.3085	2.3396	2.9868	2.1749		3.5332	2.6173	3.9300	3.9300
F6	2.3003	1.3374	2.3747	2.6888	3.5332		3.5303	2.7869	2.7869
F7	2.7974	2.3456	1.3347	4.1071	2.6173	3.5303		2.1687	2.1687
F8	3.4226	2.3329	1.3389	4.5064	3.9300	2.7869	2.1687		2.1573
F9	3.4226	2.3329	1.3389	4.5064	3.9300	2.7869	2.1687	2.1573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.096	C1	C2	F6	119.312
C2	C1	F4	122.580	C2	C1	F5	125.088
C2	C3	F7	111.619	C2	C3	F8	110.464
C2	C3	F9	110.464	C3	C2	F6	113.592
F4	C1	F5	112.332	F7	C3	F8	108.413
F7	C3	F9	108.413	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: wB97X-D/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	0.545
2	C	0.113
3	C	0.839
4	F	-0.224
5	F	-0.219
6	F	-0.273
7	F	-0.260
8	F	-0.261
9	F	-0.261

	x	y	z	Total
	0.235	0.974	0.000	1.002
CHELPG
AIM
ESP

	x	y	z
x	4.815	0.446	0.000
y	0.446	6.478	0.000
z	0.000	0.000	3.417

<r²>	292.864
(<r²>)^1/2	17.113

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)