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	hartrees
Energy at 0K	-713.593466
Energy at 298.15K
HF Energy	-713.593466
Nuclear repulsion energy	510.390636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1824	1764	168.83
2	A'	1381	1335	229.08
3	A'	1319	1276	206.66
4	A'	1211	1171	152.93
5	A'	1186	1146	178.48
6	A'	1037	1003	315.03
7	A'	765	740	11.44
8	A'	658	636	13.93
9	A'	599	580	0.14
10	A'	511	494	3.05
11	A'	370	358	0.24
12	A'	361	350	1.25
13	A'	259	251	0.91
14	A'	172	166	1.27
15	A"	1138	1100	296.38
16	A"	674	652	1.28
17	A"	572	553	0.87
18	A"	462	447	2.58
19	A"	248	240	0.78
20	A"	126	122	0.34
21	A"	34	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.423	0.000
C2	-0.499	0.183	0.000
C3	0.281	-1.099	0.000
F4	-0.805	2.474	0.000
F5	1.240	1.753	0.000
F6	-1.824	-0.005	0.000
F7	1.598	-0.884	0.000
F8	-0.024	-1.838	1.080
F9	-0.024	-1.838	-1.080

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3276	2.5400	1.3094	1.3067	2.2975	2.8203	3.4343	3.4343
C2	1.3276		1.5004	2.3113	2.3432	1.3382	2.3533	2.3395	2.3395
C3	2.5400	1.5004		3.7342	3.0093	2.3719	1.3350	1.3431	1.3431
F4	1.3094	2.3113	3.7342		2.1681	2.6806	4.1294	4.5127	4.5127
F5	1.3067	2.3432	3.0093	2.1681		3.5328	2.6617	3.9569	3.9569
F6	2.2975	1.3382	2.3719	2.6806	3.5328		3.5334	2.7862	2.7862
F7	2.8203	2.3533	1.3350	4.1294	2.6617	3.5334		2.1694	2.1694
F8	3.4343	2.3395	1.3431	4.5127	3.9569	2.7862	2.1694		2.1592
F9	3.4343	2.3395	1.3431	4.5127	3.9569	2.7862	2.1694	2.1592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.727	C1	C2	F6	119.043
C2	C1	F4	122.446	C2	C1	F5	125.616
C2	C3	F7	112.055	C2	C3	F8	110.605
C2	C3	F9	110.605	C3	C2	F6	113.229
F4	C1	F5	111.938	F7	C3	F8	108.200
F7	C3	F9	108.200	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/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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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	0.995
2	C	-0.073
3	C	1.755
4	F	-0.368
5	F	-0.397
6	F	-0.517
7	F	-0.499
8	F	-0.448
9	F	-0.448

	x	y	z	Total
	0.206	1.070	0.000	1.090
CHELPG
AIM
ESP

	x	y	z
x	6.271	0.350	0.000
y	0.350	8.024	0.000
z	0.000	0.000	4.969

<r²>	295.627
(<r²>)^1/2	17.194

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)