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	hartrees
Energy at 0K	-161.874343
Energy at 298.15K
HF Energy	-161.874343
Nuclear repulsion energy	271.821113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1778	1732	164.23
2	A'	1324	1290	178.60
3	A'	1238	1206	183.54
4	A'	1129	1100	82.45
5	A'	1102	1074	186.85
6	A'	952	927	266.96
7	A'	687	670	9.24
8	A'	595	580	17.86
9	A'	547	533	1.05
10	A'	456	445	6.86
11	A'	343	334	2.51
12	A'	332	324	0.73
13	A'	242	236	1.21
14	A'	163	159	2.82
15	A"	1067	1040	275.31
16	A"	612	596	1.88
17	A"	504	491	0.89
18	A"	410	400	6.01
19	A"	226	220	2.25
20	A"	119	116	0.87
21	A"	24	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.445	0.000
C2	-0.502	0.183	0.000
C3	0.281	-1.110	0.000
F4	-0.847	2.538	0.000
F5	1.289	1.800	0.000
F6	-1.882	-0.016	0.000
F7	1.662	-0.890	0.000
F8	-0.028	-1.889	1.127
F9	-0.028	-1.889	-1.127

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3481	2.5737	1.3657	1.3641	2.3602	2.8828	3.5195	3.5195
C2	1.3481		1.5111	2.3805	2.4125	1.3942	2.4150	2.4057	2.4057
C3	2.5737	1.5111		3.8185	3.0793	2.4231	1.3984	1.4044	1.4044
F4	1.3657	2.3805	3.8185		2.2600	2.7560	4.2484	4.6412	4.6412
F5	1.3641	2.4125	3.0793	2.2600		3.6537	2.7157	4.0756	4.0756
F6	2.3602	1.3942	2.4231	2.7560	3.6537		3.6495	2.8659	2.8659
F7	2.8828	2.4150	1.3984	4.2484	2.7157	3.6495		2.2632	2.2632
F8	3.5195	2.4057	1.4044	4.6412	4.0756	2.8659	2.2632		2.2540
F9	3.5195	2.4057	1.4044	4.6412	4.0756	2.8659	2.2632	2.2540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.263	C1	C2	F6	118.769
C2	C1	F4	122.610	C2	C1	F5	125.620
C2	C3	F7	112.145	C2	C3	F8	111.152
C2	C3	F9	111.152	C3	C2	F6	112.968
F4	C1	F5	111.770	F7	C3	F8	107.705
F7	C3	F9	107.705	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/CEP-121G

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	0.238
2	C	0.212
3	C	0.272
4	F	-0.113
5	F	-0.102
6	F	-0.150
7	F	-0.117
8	F	-0.120
9	F	-0.120

	x	y	z	Total
	0.165	1.208	0.000	1.219
CHELPG
AIM
ESP

	x	y	z
x	5.450	0.565	0.000
y	0.565	7.086	0.000
z	0.000	0.000	3.736

<r²>	247.963
(<r²>)^1/2	15.747

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)