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	hartrees
Energy at 0K	-712.733257
Energy at 298.15K
HF Energy	-712.733257
Nuclear repulsion energy	513.659588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1872	1793	152.69
2	A'	1438	1377	235.89
3	A'	1386	1327	182.91
4	A'	1262	1209	222.97
5	A'	1260	1207	75.17
6	A'	1071	1026	261.33
7	A'	786	753	13.13
8	A'	668	640	15.13
9	A'	611	586	0.39
10	A'	520	498	3.02
11	A'	373	357	0.45
12	A'	366	351	0.94
13	A'	249	238	0.90
14	A'	178	170	1.23
15	A"	1219	1168	260.57
16	A"	675	646	2.22
17	A"	584	560	0.51
18	A"	472	452	2.33
19	A"	245	234	0.64
20	A"	124	118	0.25
21	A"	29	28	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.415	0.000
C2	-0.508	0.179	0.000
C3	0.278	-1.093	0.000
F4	-0.787	2.468	0.000
F5	1.238	1.724	0.000
F6	-1.822	-0.011	0.000
F7	1.585	-0.865	0.000
F8	-0.023	-1.824	1.072
F9	-0.023	-1.824	-1.072

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3277	2.5259	1.3010	1.2988	2.2951	2.7896	3.4119	3.4119
C2	1.3277		1.4954	2.3059	2.3318	1.3272	2.3385	2.3231	2.3231
C3	2.5259	1.4954		3.7169	2.9762	2.3624	1.3258	1.3321	1.3321
F4	1.3010	2.3059	3.7169		2.1577	2.6861	4.0905	4.4895	4.4895
F5	1.2988	2.3318	2.9762	2.1577		3.5176	2.6122	3.9155	3.9155
F6	2.2951	1.3272	2.3624	2.6861	3.5176		3.5115	2.7698	2.7698
F7	2.7896	2.3385	1.3258	4.0905	2.6122	3.5115		2.1571	2.1571
F8	3.4119	2.3231	1.3321	4.4895	3.9155	2.7698	2.1571		2.1437
F9	3.4119	2.3231	1.3321	4.4895	3.9155	2.7698	2.1571	2.1437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.845	C1	C2	F6	119.651
C2	C1	F4	122.613	C2	C1	F5	125.201
C2	C3	F7	111.828	C2	C3	F8	110.359
C2	C3	F9	110.359	C3	C2	F6	113.504
F4	C1	F5	112.186	F7	C3	F8	108.503
F7	C3	F9	108.503	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.275
2	C	-0.206
3	C	0.311
4	F	-0.030
5	F	-0.030
6	F	-0.072
7	F	-0.076
8	F	-0.086
9	F	-0.086

	x	y	z	Total
	0.195	0.989	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	5.368	0.362	0.000
y	0.362	7.108	0.000
z	0.000	0.000	4.023

<r²>	290.500
(<r²>)^1/2	17.044

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)