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	hartrees
Energy at 0K	-713.195893
Energy at 298.15K
HF Energy	-712.566728
Nuclear repulsion energy	511.376343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1833	1833	165.51
2	A'	1405	1405	219.49
3	A'	1340	1340	213.74
4	A'	1222	1222	149.95
5	A'	1208	1208	179.70
6	A'	1045	1045	299.04
7	A'	771	771	12.09
8	A'	661	661	14.20
9	A'	605	605	0.20
10	A'	515	515	3.27
11	A'	373	373	0.29
12	A'	364	364	1.19
13	A'	259	259	1.03
14	A'	173	173	1.27
15	A"	1162	1162	295.51
16	A"	673	673	1.75
17	A"	577	577	0.79
18	A"	466	466	2.57
19	A"	249	249	0.80
20	A"	127	127	0.35
21	A"	38	38	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.420	0.000
C2	-0.500	0.180	0.000
C3	0.280	-1.098	0.000
F4	-0.802	2.470	0.000
F5	1.240	1.747	0.000
F6	-1.823	-0.007	0.000
F7	1.594	-0.878	0.000
F8	-0.023	-1.833	1.077
F9	-0.023	-1.833	-1.077

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3286	2.5357	1.3072	1.3047	2.2974	2.8097	3.4271	3.4271
C2	1.3286		1.4970	2.3098	2.3415	1.3364	2.3460	2.3327	2.3327
C3	2.5357	1.4970		3.7280	3.0019	2.3692	1.3320	1.3394	1.3394
F4	1.3072	2.3098	3.7280		2.1662	2.6797	4.1167	4.5040	4.5040
F5	1.3047	2.3415	3.0019	2.1662		3.5300	2.6483	3.9463	3.9463
F6	2.2974	1.3364	2.3692	2.6797	3.5300		3.5263	2.7812	2.7812
F7	2.8097	2.3460	1.3320	4.1167	2.6483	3.5263		2.1653	2.1653
F8	3.4271	2.3327	1.3394	4.5040	3.9463	2.7812	2.1653		2.1546
F9	3.4271	2.3327	1.3394	4.5040	3.9463	2.7812	2.1653	2.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.545	C1	C2	F6	119.100
C2	C1	F4	122.398	C2	C1	F5	125.543
C2	C3	F7	111.918	C2	C3	F8	110.536
C2	C3	F9	110.536	C3	C2	F6	113.355
F4	C1	F5	112.059	F7	C3	F8	108.300
F7	C3	F9	108.300	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	1.033
2	C	-0.051
3	C	1.817
4	F	-0.388
5	F	-0.418
6	F	-0.541
7	F	-0.521
8	F	-0.466
9	F	-0.466

	x	y	z	Total
	0.217	1.052	0.000	1.074
CHELPG
AIM
ESP

	x	y	z
x	6.204	0.357	0.000
y	0.357	7.876	0.000
z	0.000	0.000	4.923

<r²>	294.533
(<r²>)^1/2	17.162

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)