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	hartrees
Energy at 0K	-713.017238
Energy at 298.15K
HF Energy	-712.493782
Nuclear repulsion energy	510.400075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1843	1843	166.92
2	A'	1414	1414	237.25
3	A'	1345	1345	223.23
4	A'	1224	1224	33.22
5	A'	1218	1218	313.44
6	A'	1043	1043	301.83
7	A'	769	769	12.99
8	A'	659	659	13.94
9	A'	604	604	0.34
10	A'	514	514	3.42
11	A'	372	372	0.51
12	A'	365	365	1.14
13	A'	257	257	1.10
14	A'	177	177	1.73
15	A"	1186	1186	316.18
16	A"	663	663	2.53
17	A"	574	574	0.84
18	A"	468	468	3.16
19	A"	246	246	1.01
20	A"	125	125	0.35
21	A"	32	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.420	0.000
C2	-0.502	0.178	0.000
C3	0.279	-1.097	0.000
F4	-0.802	2.475	0.000
F5	1.246	1.743	0.000
F6	-1.831	-0.010	0.000
F7	1.598	-0.873	0.000
F8	-0.023	-1.834	1.080
F9	-0.023	-1.834	-1.080

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3303	2.5346	1.3115	1.3100	2.3048	2.8077	3.4280	3.4280
C2	1.3303		1.4956	2.3159	2.3459	1.3422	2.3482	2.3335	2.3335
C3	2.5346	1.4956		3.7318	2.9997	2.3734	1.3373	1.3422	1.3422
F4	1.3115	2.3159	3.7318		2.1755	2.6896	4.1191	4.5097	4.5097
F5	1.3100	2.3459	2.9997	2.1755		3.5414	2.6390	3.9458	3.9458
F6	2.3048	1.3422	2.3734	2.6896	3.5414		3.5353	2.7854	2.7854
F7	2.8077	2.3482	1.3373	4.1191	2.6390	3.5353		2.1720	2.1720
F8	3.4280	2.3335	1.3422	4.5097	3.9458	2.7854	2.1720		2.1606
F9	3.4280	2.3335	1.3422	4.5097	3.9458	2.7854	2.1720	2.1606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.417	C1	C2	F6	119.181
C2	C1	F4	122.472	C2	C1	F5	125.365
C2	C3	F7	111.851	C2	C3	F8	110.511
C2	C3	F9	110.511	C3	C2	F6	113.403
F4	C1	F5	112.163	F7	C3	F8	108.310
F7	C3	F9	108.310	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/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	0.462
2	C	-0.066
3	C	0.715
4	F	-0.156
5	F	-0.152
6	F	-0.204
7	F	-0.199
8	F	-0.200
9	F	-0.200

	x	y	z	Total
	0.237	1.045	0.000	1.071
CHELPG
AIM
ESP

	x	y	z
x	4.848	0.452	0.000
y	0.452	6.373	0.000
z	0.000	0.000	3.436

<r²>	294.815
(<r²>)^1/2	17.170

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)