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	hartrees
Energy at 0K	-713.303859
Energy at 298.15K
HF Energy	-713.303859
Nuclear repulsion energy	509.067526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1851	1778	151.50
2	A'	1414	1358	233.79
3	A'	1355	1302	184.00
4	A'	1238	1188	38.38
5	A'	1231	1182	276.97
6	A'	1047	1006	273.26
7	A'	765	734	11.83
8	A'	651	625	14.21
9	A'	596	572	0.39
10	A'	505	485	2.97
11	A'	367	352	0.59
12	A'	359	345	0.93
13	A'	250	240	0.93
14	A'	176	169	1.51
15	A"	1201	1154	280.34
16	A"	637	612	1.43
17	A"	550	528	1.21
18	A"	456	438	2.92
19	A"	236	227	0.83
20	A"	119	115	0.30
21	A"	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.420	0.000
C2	-0.505	0.178	0.000
C3	0.279	-1.098	0.000
F4	-0.804	2.482	0.000
F5	1.253	1.738	0.000
F6	-1.837	-0.009	0.000
F7	1.601	-0.867	0.000
F8	-0.024	-1.839	1.084
F9	-0.024	-1.839	-1.084

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3320	2.5367	1.3174	1.3160	2.3085	2.8059	3.4348	3.4348
C2	1.3320		1.4978	2.3227	2.3500	1.3450	2.3512	2.3399	2.3399
C3	2.5367	1.4978		3.7401	2.9986	2.3794	1.3428	1.3473	1.3473
F4	1.3174	2.3227	3.7401		2.1882	2.6959	4.1232	4.5222	4.5222
F5	1.3160	2.3500	2.9986	2.1882		3.5494	2.6276	3.9492	3.9492
F6	2.3085	1.3450	2.3794	2.6959	3.5494		3.5435	2.7948	2.7948
F7	2.8059	2.3512	1.3428	4.1232	2.6276	3.5435		2.1819	2.1819
F8	3.4348	2.3399	1.3473	4.5222	3.9492	2.7948	2.1819		2.1684
F9	3.4348	2.3399	1.3473	4.5222	3.9492	2.7948	2.1819	2.1684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.294	C1	C2	F6	119.166
C2	C1	F4	122.495	C2	C1	F5	125.111
C2	C3	F7	111.620	C2	C3	F8	110.551
C2	C3	F9	110.551	C3	C2	F6	113.541
F4	C1	F5	112.394	F7	C3	F8	108.405
F7	C3	F9	108.405	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/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	0.514
2	C	0.136
3	C	0.805
4	F	-0.217
5	F	-0.212
6	F	-0.269
7	F	-0.252
8	F	-0.253
9	F	-0.253

	x	y	z	Total
	0.212	0.973	0.000	0.996
CHELPG
AIM
ESP

	x	y	z
x	4.909	0.429	0.000
y	0.429	6.611	0.000
z	0.000	0.000	3.445

<r²>	294.943
(<r²>)^1/2	17.174

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)