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	hartrees
Energy at 0K	-713.303926
Energy at 298.15K
HF Energy	-713.303926
Nuclear repulsion energy	509.093544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1851	1773	151.30
2	A'	1414	1355	233.83
3	A'	1355	1298	185.06
4	A'	1238	1186	42.78
5	A'	1231	1179	271.99
6	A'	1047	1004	272.90
7	A'	765	733	11.93
8	A'	651	624	14.24
9	A'	597	571	0.39
10	A'	505	484	2.98
11	A'	367	352	0.65
12	A'	359	344	0.87
13	A'	250	240	0.93
14	A'	180	172	1.52
15	A"	1202	1152	280.38
16	A"	637	611	1.45
17	A"	550	527	1.21
18	A"	457	437	2.92
19	A"	237	227	0.82
20	A"	121	116	0.29
21	A"	30	29	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.420	0.000
C2	-0.506	0.178	0.000
C3	0.278	-1.098	0.000
F4	-0.803	2.482	0.000
F5	1.254	1.736	0.000
F6	-1.838	-0.008	0.000
F7	1.601	-0.866	0.000
F8	-0.023	-1.839	1.084
F9	-0.023	-1.839	-1.084

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3320	2.5360	1.3173	1.3159	2.3088	2.8040	3.4344	3.4344
C2	1.3320		1.4978	2.3226	2.3502	1.3450	2.3509	2.3402	2.3402
C3	2.5360	1.4978		3.7396	2.9976	2.3800	1.3428	1.3473	1.3473
F4	1.3173	2.3226	3.7396		2.1879	2.6962	4.1212	4.5223	4.5223
F5	1.3159	2.3502	2.9976	2.1879		3.5497	2.6251	3.9483	3.9483
F6	2.3088	1.3450	2.3800	2.6962	3.5497		3.5436	2.7961	2.7961
F7	2.8040	2.3509	1.3428	4.1212	2.6251	3.5436		2.1818	2.1818
F8	3.4344	2.3402	1.3473	4.5223	3.9483	2.7961	2.1818		2.1682
F9	3.4344	2.3402	1.3473	4.5223	3.9483	2.7961	2.1818	2.1682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.224	C1	C2	F6	119.188
C2	C1	F4	122.488	C2	C1	F5	125.135
C2	C3	F7	111.591	C2	C3	F8	110.574
C2	C3	F9	110.574	C3	C2	F6	113.589
F4	C1	F5	112.377	F7	C3	F8	108.401
F7	C3	F9	108.401	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYPultrafine/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	-0.268
7	F	-0.252
8	F	-0.253
9	F	-0.253

	x	y	z	Total
	0.210	0.973	0.000	0.996
CHELPG
AIM
ESP

	x	y	z
x	4.909	0.429	0.000
y	0.429	6.610	0.000
z	0.000	0.000	3.445

<r²>	294.897
(<r²>)^1/2	17.173

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)