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	hartrees
Energy at 0K	-706.136891
Energy at 298.15K
HF Energy	-706.136891
Nuclear repulsion energy	510.108294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1839	1809	101.74
2	A'	1417	1394	199.99
3	A'	1388	1365	163.94
4	A'	1268	1248	120.29
5	A'	1258	1237	74.28
6	A'	1048	1031	181.11
7	A'	746	734	9.61
8	A'	634	624	16.29
9	A'	586	577	1.45
10	A'	488	480	4.61
11	A'	363	357	2.36
12	A'	345	339	0.22
13	A'	231	227	0.37
14	A'	198	195	2.10
15	A"	1228	1208	231.68
16	A"	694	682	4.58
17	A"	563	554	0.11
18	A"	445	438	2.21
19	A"	237	233	0.66
20	A"	127	125	0.18
21	A"	21	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	0.968	0.000
C2	-0.264	0.502	0.000
C3	-0.580	-0.929	0.000
F4	1.250	2.274	0.000
F5	2.078	0.224	0.000
F6	-1.324	1.339	0.000
F7	0.556	-1.672	0.000
F8	-1.324	-1.263	1.092
F9	-1.324	-1.263	-1.092

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3264	2.4549	1.3344	1.3279	2.3320	2.6734	3.3868	3.3868
C2	1.3264		1.4653	2.3311	2.3578	1.3516	2.3226	2.3305	2.3305
C3	2.4549	1.4653		3.6894	2.8968	2.3876	1.3567	1.3632	1.3632
F4	1.3344	2.3311	3.6894		2.2116	2.7387	4.0068	4.5091	4.5091
F5	1.3279	2.3578	2.8968	2.2116		3.5802	2.4309	3.8698	3.8698
F6	2.3320	1.3516	2.3876	2.7387	3.5802		3.5498	2.8222	2.8222
F7	2.6734	2.3226	1.3567	4.0068	2.4309	3.5498		2.2122	2.2122
F8	3.3868	2.3305	1.3632	4.5091	3.8698	2.8222	2.2122		2.1846
F9	3.3868	2.3305	1.3632	4.5091	3.8698	2.8222	2.2122	2.1846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.052	C1	C2	F6	121.101
C2	C1	F4	122.348	C2	C1	F5	125.314
C2	C3	F7	110.720	C2	C3	F8	110.904
C2	C3	F9	110.904	C3	C2	F6	115.846
F4	C1	F5	112.339	F7	C3	F8	108.844
F7	C3	F9	108.844	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: LSDA/3-21G

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	0.513
2	C	0.067
3	C	0.661
4	F	-0.198
5	F	-0.189
6	F	-0.202
7	F	-0.217
8	F	-0.218
9	F	-0.218

	x	y	z	Total
	0.755	0.625	0.000	0.980
CHELPG
AIM
ESP

	x	y	z
x	5.635	0.716	0.000
y	0.716	4.569	0.000
z	0.000	0.000	2.528

<r²>	290.890
(<r²>)^1/2	17.055

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)