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	hartrees
Energy at 0K	-703.330875
Energy at 298.15K
HF Energy	-703.330875
Nuclear repulsion energy	489.256310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1766	1766	63.44
2	A'	1439	1439	66.10
3	A'	1331	1331	64.89
4	A'	1277	1277	125.77
5	A'	1176	1176	72.34
6	A'	1019	1019	92.16
7	A'	722	722	13.95
8	A'	604	604	19.09
9	A'	539	539	0.47
10	A'	448	448	2.37
11	A'	326	326	0.45
12	A'	317	317	0.16
13	A'	213	213	0.17
14	A'	148	148	0.33
15	A"	1250	1250	130.46
16	A"	552	552	4.36
17	A"	475	475	0.30
18	A"	401	401	0.52
19	A"	214	214	0.01
20	A"	113	113	0.00
21	A"	31	31	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.010	1.046	0.000
C2	-0.279	0.559	0.000
C3	-0.610	-0.998	0.000
F4	1.318	2.386	0.000
F5	2.131	0.255	0.000
F6	-1.366	1.410	0.000
F7	0.570	-1.761	0.000
F8	-1.366	-1.348	1.137
F9	-1.366	-1.348	-1.137

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3779	2.6078	1.3747	1.3723	2.4035	2.8408	3.5589	3.5589
C2	1.3779		1.5916	2.4264	2.4295	1.3803	2.4705	2.4717	2.4717
C3	2.6078	1.5916		3.8942	3.0139	2.5235	1.4058	1.4092	1.4092
F4	1.3747	2.4264	3.8942		2.2808	2.8557	4.2132	4.7365	4.7365
F5	1.3723	2.4295	3.0139	2.2808		3.6830	2.5491	4.0112	4.0112
F6	2.4035	1.3803	2.5235	2.8557	3.6830		3.7153	2.9829	2.9829
F7	2.8408	2.4705	1.4058	4.2132	2.5491	3.7153		2.2830	2.2830
F8	3.5589	2.4717	1.4092	4.7365	4.0112	2.9829	2.2830		2.2733
F9	3.5589	2.4717	1.4092	4.7365	4.0112	2.9829	2.2830	2.2733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.695	C1	C2	F6	121.247
C2	C1	F4	123.646	C2	C1	F5	124.105
C2	C3	F7	110.869	C2	C3	F8	110.768
C2	C3	F9	110.768	C3	C2	F6	116.058
F4	C1	F5	112.249	F7	C3	F8	108.394
F7	C3	F9	108.394	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: TPSSh/STO-3G

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	0.141
2	C	-0.005
3	C	0.265
4	F	-0.045
5	F	-0.043
6	F	-0.050
7	F	-0.088
8	F	-0.088
9	F	-0.088

	x	y	z	Total
	0.515	0.472	0.000	0.699
CHELPG
AIM
ESP

	x	y	z
x	4.945	0.709	0.000
y	0.709	3.959	0.000
z	0.000	0.000	1.671

<r²>	311.596
(<r²>)^1/2	17.652

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)