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	hartrees
Energy at 0K	-713.576115
Energy at 298.15K
HF Energy	-713.576115
Nuclear repulsion energy	503.792078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1735	1735	154.47
2	A'	1300	1300	208.97
3	A'	1239	1239	202.07
4	A'	1143	1143	136.71
5	A'	1099	1099	167.31
6	A'	978	978	318.44
7	A'	723	723	7.66
8	A'	625	625	10.96
9	A'	570	570	0.13
10	A'	487	487	2.45
11	A'	354	354	0.28
12	A'	347	347	1.01
13	A'	252	252	0.68
14	A'	172	172	1.24
15	A"	1048	1048	286.48
16	A"	624	624	0.30
17	A"	536	536	0.84
18	A"	437	437	1.49
19	A"	236	236	0.59
20	A"	121	121	0.27
21	A"	36	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.436	0.000
C2	-0.498	0.182	0.000
C3	0.283	-1.107	0.000
F4	-0.824	2.499	0.000
F5	1.255	1.780	0.000
F6	-1.843	-0.008	0.000
F7	1.623	-0.892	0.000
F8	-0.026	-1.860	1.097
F9	-0.026	-1.860	-1.097

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3408	2.5621	1.3292	1.3264	2.3214	2.8532	3.4739	3.4739
C2	1.3408		1.5070	2.3402	2.3726	1.3583	2.3775	2.3651	2.3651
C3	2.5621	1.5070		3.7723	3.0463	2.3937	1.3572	1.3660	1.3660
F4	1.3292	2.3402	3.7723		2.2005	2.7059	4.1820	4.5650	4.5650
F5	1.3264	2.3726	3.0463	2.2005		3.5773	2.6971	4.0116	4.0116
F6	2.3214	1.3583	2.3937	2.7059	3.5773		3.5774	2.8170	2.8170
F7	2.8532	2.3775	1.3572	4.1820	2.6971	3.5774		2.2046	2.2046
F8	3.4739	2.3651	1.3660	4.5650	4.0116	2.8170	2.2046		2.1943
F9	3.4739	2.3651	1.3660	4.5650	4.0116	2.8170	2.2046	2.1943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.143	C1	C2	F6	118.643
C2	C1	F4	122.447	C2	C1	F5	125.639
C2	C3	F7	112.110	C2	C3	F8	110.720
C2	C3	F9	110.720	C3	C2	F6	113.214
F4	C1	F5	111.914	F7	C3	F8	108.109
F7	C3	F9	108.109	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: BLYP/Def2TZVPP

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	0.348
2	C	0.041
3	C	0.458
4	F	-0.124
5	F	-0.118
6	F	-0.163
7	F	-0.145
8	F	-0.149
9	F	-0.149

	x	y	z	Total
	0.185	1.105	0.000	1.120
CHELPG
AIM
ESP

	x	y	z
x	6.181	0.362	0.000
y	0.362	7.997	0.000
z	0.000	0.000	4.712

<r²>	302.163
(<r²>)^1/2	17.383

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)