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	hartrees
Energy at 0K	-159.349082
Energy at 298.15K
HF Energy	-159.349082
Nuclear repulsion energy	276.386261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	2020	1821	199.57	32.79	0.36	0.52
2	A'	1493	1345	205.74	7.90	0.13	0.23
3	A'	1408	1269	175.90	4.13	0.27	0.42
4	A'	1293	1166	118.19	5.68	0.54	0.70
5	A'	1257	1133	208.70	0.95	0.37	0.54
6	A'	1060	955	288.16	1.52	0.71	0.83
7	A'	768	693	16.39	13.69	0.04	0.08
8	A'	660	595	28.79	3.63	0.43	0.61
9	A'	609	549	2.52	2.01	0.68	0.81
10	A'	508	458	11.57	0.87	0.68	0.81
11	A'	378	341	3.65	2.49	0.54	0.70
12	A'	368	332	1.66	4.50	0.51	0.67
13	A'	267	240	2.36	0.07	0.36	0.53
14	A'	176	159	3.83	0.10	0.48	0.65
15	A"	1260	1136	322.23	12.32	0.75	0.86
16	A"	714	644	11.21	12.71	0.75	0.86
17	A"	579	522	1.48	7.78	0.75	0.86
18	A"	469	422	12.86	0.90	0.75	0.86
19	A"	258	232	4.17	0.69	0.75	0.86
20	A"	140	126	1.28	0.91	0.75	0.86
21	A"	33	29	0.00	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	1.435	0.000
C2	-0.500	0.187	0.000
C3	0.278	-1.108	0.000
F4	-0.820	2.512	0.000
F5	1.266	1.776	0.000
F6	-1.853	-0.009	0.000
F7	1.625	-0.896	0.000
F8	-0.027	-1.863	1.100
F9	-0.027	-1.863	-1.100

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3349	2.5612	1.3376	1.3371	2.3282	2.8567	3.4767	3.4767
C2	1.3349		1.5109	2.3469	2.3763	1.3668	2.3853	2.3743	2.3743
C3	2.5612	1.5109		3.7828	3.0490	2.3977	1.3637	1.3686	1.3686
F4	1.3376	2.3469	3.7828		2.2118	2.7246	4.1941	4.5805	4.5805
F5	1.3371	2.3763	3.0490	2.2118		3.5940	2.6962	4.0159	4.0159
F6	2.3282	1.3668	2.3977	2.7246	3.5940		3.5893	2.8255	2.8255
F7	2.8567	2.3853	1.3637	4.1941	2.6962	3.5893		2.2077	2.2077
F8	3.4767	2.3743	1.3686	4.5805	4.0159	2.8255	2.2077		2.2000
F9	3.4767	2.3743	1.3686	4.5805	4.0159	2.8255	2.2077	2.2000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.206	C1	C2	F6	119.031
C2	C1	F4	122.847	C2	C1	F5	125.581
C2	C3	F7	112.055	C2	C3	F8	110.994
C2	C3	F9	110.994	C3	C2	F6	112.763
F4	C1	F5	111.572	F7	C3	F8	107.801
F7	C3	F9	107.801	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/CEP-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	0.307
2	C	0.461
3	C	0.366
4	F	-0.181
5	F	-0.173
6	F	-0.215
7	F	-0.186
8	F	-0.190
9	F	-0.190

	x	y	z	Total
	0.272	1.160	0.000	1.191
CHELPG
AIM
ESP

	x	y	z
x	4.454	0.659	0.000
y	0.659	5.988	0.000
z	0.000	0.000	2.994

<r²>	242.724
(<r²>)^1/2	15.580

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)