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	hartrees
Energy at 0K	-713.596865
Energy at 298.15K
HF Energy	-713.596865
Nuclear repulsion energy	509.115228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1813	1750	167.23
2	A'	1370	1323	221.99
3	A'	1312	1267	215.19
4	A'	1200	1158	156.13
5	A'	1174	1134	167.31
6	A'	1025	989	307.07
7	A'	756	730	10.76
8	A'	647	625	14.57
9	A'	592	571	0.19
10	A'	503	485	3.16
11	A'	364	351	0.28
12	A'	356	343	1.15
13	A'	248	240	0.89
14	A'	170	164	1.19
15	A"	1126	1087	294.77
16	A"	651	629	1.27
17	A"	562	542	0.63
18	A"	454	438	2.04
19	A"	243	234	0.59
20	A"	124	120	0.30
21	A"	38	37	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.424	0.000
C2	-0.499	0.181	0.000
C3	0.279	-1.099	0.000
F4	-0.806	2.479	0.000
F5	1.245	1.756	0.000
F6	-1.830	-0.003	0.000
F7	1.601	-0.881	0.000
F8	-0.024	-1.844	1.083
F9	-0.024	-1.844	-1.083

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3307	2.5411	1.3137	1.3113	2.3018	2.8194	3.4419	3.4419
C2	1.3307		1.4982	2.3186	2.3501	1.3430	2.3534	2.3445	2.3445
C3	2.5411	1.4982		3.7393	3.0141	2.3763	1.3402	1.3481	1.3481
F4	1.3137	2.3186	3.7393		2.1747	2.6853	4.1329	4.5243	4.5243
F5	1.3113	2.3501	3.0141	2.1747		3.5423	2.6602	3.9668	3.9668
F6	2.3018	1.3430	2.3763	2.6853	3.5423		3.5411	2.7965	2.7965
F7	2.8194	2.3534	1.3402	4.1329	2.6602	3.5411		2.1769	2.1769
F8	3.4419	2.3445	1.3481	4.5243	3.9668	2.7965	2.1769		2.1655
F9	3.4419	2.3445	1.3481	4.5243	3.9668	2.7965	2.1769	2.1655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.757	C1	C2	F6	118.835
C2	C1	F4	122.508	C2	C1	F5	125.618
C2	C3	F7	111.896	C2	C3	F8	110.802
C2	C3	F9	110.802	C3	C2	F6	113.408
F4	C1	F5	111.874	F7	C3	F8	108.144
F7	C3	F9	108.144	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.453
2	C	0.294
3	C	1.106
4	F	-0.201
5	F	-0.261
6	F	-0.417
7	F	-0.315
8	F	-0.329
9	F	-0.329

	x	y	z	Total
	0.190	1.080	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	6.453	0.339	0.000
y	0.339	8.254	0.000
z	0.000	0.000	5.105

<r²>	296.502
(<r²>)^1/2	17.219

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)