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	hartrees
Energy at 0K	-713.624092
Energy at 298.15K
HF Energy	-713.624092
Nuclear repulsion energy	509.179688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1816	1816	167.06
2	A'	1374	1374	230.00
3	A'	1317	1317	212.45
4	A'	1203	1203	162.86
5	A'	1181	1181	165.66
6	A'	1028	1028	306.85
7	A'	757	757	10.94
8	A'	648	648	14.26
9	A'	593	593	0.17
10	A'	503	503	3.18
11	A'	364	364	0.30
12	A'	357	357	1.10
13	A'	250	250	0.85
14	A'	172	172	1.27
15	A"	1134	1134	298.29
16	A"	651	651	1.48
17	A"	563	563	0.49
18	A"	455	455	1.83
19	A"	244	244	0.59
20	A"	125	125	0.27
21	A"	38	38	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.424	0.000
C2	-0.499	0.181	0.000
C3	0.279	-1.100	0.000
F4	-0.807	2.479	0.000
F5	1.244	1.757	0.000
F6	-1.829	-0.005	0.000
F7	1.602	-0.883	0.000
F8	-0.024	-1.843	1.082
F9	-0.024	-1.843	-1.082

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3309	2.5419	1.3136	1.3112	2.3020	2.8218	3.4412	3.4412
C2	1.3309		1.4984	2.3187	2.3501	1.3427	2.3541	2.3432	2.3432
C3	2.5419	1.4984		3.7398	3.0153	2.3752	1.3398	1.3475	1.3475
F4	1.3136	2.3187	3.7398		2.1744	2.6860	4.1352	4.5232	4.5232
F5	1.3112	2.3501	3.0153	2.1744		3.5422	2.6638	3.9671	3.9671
F6	2.3020	1.3427	2.3752	2.6860	3.5422		3.5405	2.7935	2.7935
F7	2.8218	2.3541	1.3398	4.1352	2.6638	3.5405		2.1762	2.1762
F8	3.4412	2.3432	1.3475	4.5232	3.9671	2.7935	2.1762		2.1649
F9	3.4412	2.3432	1.3475	4.5232	3.9671	2.7935	2.1762	2.1649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.811	C1	C2	F6	118.859
C2	C1	F4	122.520	C2	C1	F5	125.615
C2	C3	F7	111.963	C2	C3	F8	110.738
C2	C3	F9	110.738	C3	C2	F6	113.330
F4	C1	F5	111.865	F7	C3	F8	108.157
F7	C3	F9	108.157	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: TPSSh/Def2TZVPP

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	0.329
2	C	0.050
3	C	0.434
4	F	-0.118
5	F	-0.112
6	F	-0.158
7	F	-0.140
8	F	-0.142
9	F	-0.142

	x	y	z	Total
	0.194	1.093	0.000	1.110
CHELPG
AIM
ESP

	x	y	z
x	5.874	0.370	0.000
y	0.370	7.578	0.000
z	0.000	0.000	4.515

<r²>	296.263
(<r²>)^1/2	17.212

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)