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	hartrees
Energy at 0K	-712.841987
Energy at 298.15K
HF Energy	-712.841987
Nuclear repulsion energy	506.258847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1768	1750	154.68
2	A'	1342	1328	227.45
3	A'	1282	1269	217.50
4	A'	1172	1160	135.47
5	A'	1144	1133	182.59
6	A'	999	988	306.64
7	A'	738	730	8.79
8	A'	633	627	12.13
9	A'	577	571	0.08
10	A'	493	488	2.65
11	A'	357	353	0.44
12	A'	350	346	0.89
13	A'	245	243	0.67
14	A'	171	169	1.42
15	A"	1102	1090	300.73
16	A"	623	616	0.96
17	A"	543	537	0.69
18	A"	445	440	1.62
19	A"	233	230	0.55
20	A"	116	115	0.22
21	A"	22	22	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.429	0.000
C2	-0.506	0.177	0.000
C3	0.280	-1.101	0.000
F4	-0.811	2.491	0.000
F5	1.256	1.756	0.000
F6	-1.844	-0.010	0.000
F7	1.612	-0.874	0.000
F8	-0.023	-1.850	1.091
F9	-0.023	-1.850	-1.091

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3414	2.5474	1.3228	1.3206	2.3200	2.8244	3.4554	3.4554
C2	1.3414		1.5000	2.3343	2.3657	1.3509	2.3646	2.3519	2.3519
C3	2.5474	1.5000		3.7540	3.0187	2.3876	1.3517	1.3580	1.3580
F4	1.3228	2.3343	3.7540		2.1941	2.7056	4.1470	4.5450	4.5450
F5	1.3206	2.3657	3.0187	2.1941		3.5672	2.6537	3.9786	3.9786
F6	2.3200	1.3509	2.3876	2.7056	3.5672		3.5626	2.8090	2.8090
F7	2.8244	2.3646	1.3517	4.1470	2.6537	3.5626		2.1954	2.1954
F8	3.4554	2.3519	1.3580	4.5450	3.9786	2.8090	2.1954		2.1823
F9	3.4554	2.3519	1.3580	4.5450	3.9786	2.8090	2.1954	2.1823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.332	C1	C2	F6	119.017
C2	C1	F4	122.368	C2	C1	F5	125.423
C2	C3	F7	111.930	C2	C3	F8	110.666
C2	C3	F9	110.666	C3	C2	F6	113.650
F4	C1	F5	112.209	F7	C3	F8	108.233
F7	C3	F9	108.233	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBE/6-311G*

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	0.389
2	C	-0.076
3	C	0.591
4	F	-0.123
5	F	-0.117
6	F	-0.167
7	F	-0.165
8	F	-0.167
9	F	-0.167

	x	y	z	Total
	0.188	1.080	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	5.190	0.407	0.000
y	0.407	6.901	0.000
z	0.000	0.000	3.626

<r²>	298.609
(<r²>)^1/2	17.280

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)