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	hartrees
Energy at 0K	-712.969723
Energy at 298.15K
HF Energy	-712.969723
Nuclear repulsion energy	503.438292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1881	1794	147.35
2	A'	1413	1348	186.63
3	A'	1341	1279	171.22
4	A'	1224	1167	71.48
5	A'	1213	1157	174.55
6	A'	1021	974	236.63
7	A'	735	701	11.61
8	A'	624	595	21.04
9	A'	578	551	1.63
10	A'	486	463	7.00
11	A'	360	343	3.03
12	A'	345	329	0.22
13	A'	239	228	1.18
14	A'	210	200	3.25
15	A"	1189	1134	264.01
16	A"	657	626	3.40
17	A"	536	511	0.67
18	A"	434	413	7.36
19	A"	232	222	2.27
20	A"	122	116	0.78
21	A"	6	6	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	1.413	0.000
C2	-0.496	0.173	0.000
C3	0.276	-1.088	0.000
F4	-0.831	2.492	0.000
F5	1.275	1.751	0.000
F6	-1.853	-0.023	0.000
F7	1.628	-0.851	0.000
F8	-0.027	-1.851	1.107
F9	-0.027	-1.851	-1.107

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3258	2.5192	1.3458	1.3446	2.3234	2.8050	3.4464	3.4464
C2	1.3258		1.4783	2.3435	2.3718	1.3714	2.3586	2.3539	2.3539
C3	2.5192	1.4783		3.7474	3.0096	2.3806	1.3733	1.3781	1.3781
F4	1.3458	2.3435	3.7474		2.2319	2.7154	4.1508	4.5535	4.5535
F5	1.3446	2.3718	3.0096	2.2319		3.5960	2.6265	3.9864	3.9864
F6	2.3234	1.3714	2.3806	2.7154	3.5960		3.5791	2.8112	2.8112
F7	2.8050	2.3586	1.3733	4.1508	2.6265	3.5791		2.2280	2.2280
F8	3.4464	2.3539	1.3781	4.5535	3.9864	2.8112	2.2280		2.2144
F9	3.4464	2.3539	1.3781	4.5535	3.9864	2.8112	2.2280	2.2144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.810	C1	C2	F6	118.938
C2	C1	F4	122.601	C2	C1	F5	125.285
C2	C3	F7	111.550	C2	C3	F8	110.946
C2	C3	F9	110.946	C3	C2	F6	113.252
F4	C1	F5	112.113	F7	C3	F8	108.150
F7	C3	F9	108.150	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B1B95/6-31G

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	0.584
2	C	0.210
3	C	0.774
4	F	-0.252
5	F	-0.247
6	F	-0.280
7	F	-0.266
8	F	-0.261
9	F	-0.261

	x	y	z	Total
	0.142	1.073	0.000	1.082
CHELPG
AIM
ESP

	x	y	z
x	4.683	0.536	0.000
y	0.536	6.123	0.000
z	0.000	0.000	2.940

<r²>	300.846
(<r²>)^1/2	17.345

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)