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	hartrees
Energy at 0K	-713.106889
Energy at 298.15K
HF Energy	-712.580039
Nuclear repulsion energy	510.099016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1835	1752	170.41
2	A'	1398	1334	248.31
3	A'	1336	1275	213.27
4	A'	1218	1163	87.29
5	A'	1208	1153	264.81
6	A'	1043	995	308.49
7	A'	770	734	12.84
8	A'	661	631	13.14
9	A'	606	578	0.20
10	A'	517	493	3.47
11	A'	374	357	0.34
12	A'	365	349	1.24
13	A'	263	251	1.07
14	A'	177	169	1.68
15	A"	1166	1113	319.69
16	A"	661	631	2.08
17	A"	569	543	0.87
18	A"	465	443	2.81
19	A"	245	234	1.02
20	A"	126	120	0.40
21	A"	35	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.422	0.000
C2	-0.499	0.181	0.000
C3	0.280	-1.100	0.000
F4	-0.806	2.475	0.000
F5	1.245	1.749	0.000
F6	-1.828	-0.006	0.000
F7	1.598	-0.880	0.000
F8	-0.024	-1.837	1.081
F9	-0.024	-1.837	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3283	2.5394	1.3117	1.3099	2.3007	2.8160	3.4329	3.4329
C2	1.3283		1.4992	2.3138	2.3451	1.3416	2.3511	2.3382	2.3382
C3	2.5394	1.4992		3.7355	3.0077	2.3743	1.3369	1.3431	1.3431
F4	1.3117	2.3138	3.7355		2.1748	2.6832	4.1274	4.5131	4.5131
F5	1.3099	2.3451	3.0077	2.1748		3.5384	2.6531	3.9541	3.9541
F6	2.3007	1.3416	2.3743	2.6832	3.5384		3.5360	2.7882	2.7882
F7	2.8160	2.3511	1.3369	4.1274	2.6531	3.5360		2.1714	2.1714
F8	3.4329	2.3382	1.3431	4.5131	3.9541	2.7882	2.1714		2.1620
F9	3.4329	2.3382	1.3431	4.5131	3.9541	2.7882	2.1714	2.1620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.713	C1	C2	F6	119.012
C2	C1	F4	122.430	C2	C1	F5	125.462
C2	C3	F7	111.862	C2	C3	F8	110.579
C2	C3	F9	110.579	C3	C2	F6	113.276
F4	C1	F5	112.109	F7	C3	F8	108.233
F7	C3	F9	108.233	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.383
2	C	0.013
3	C	0.453
4	F	-0.129
5	F	-0.123
6	F	-0.155
7	F	-0.149
8	F	-0.146
9	F	-0.146

	x	y	z	Total
	0.247	1.089	0.000	1.117
CHELPG
AIM
ESP

<r²>	295.957
(<r²>)^1/2	17.203

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)