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	hartrees
Energy at 0K	-713.237019
Energy at 298.15K
HF Energy	-712.615194
Nuclear repulsion energy	510.766189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1836	1836	165.71
2	A'	1405	1405	225.78
3	A'	1342	1342	211.15
4	A'	1222	1222	140.48
5	A'	1213	1213	191.53
6	A'	1045	1045	294.25
7	A'	770	770	12.31
8	A'	660	660	13.90
9	A'	604	604	0.23
10	A'	514	514	3.27
11	A'	372	372	0.32
12	A'	364	364	1.12
13	A'	259	259	0.98
14	A'	175	175	1.34
15	A"	1168	1168	297.83
16	A"	670	670	1.88
17	A"	575	575	0.55
18	A"	466	466	2.30
19	A"	249	249	0.75
20	A"	128	128	0.31
21	A"	39	39	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.420	0.000
C2	-0.500	0.180	0.000
C3	0.280	-1.098	0.000
F4	-0.803	2.472	0.000
F5	1.242	1.748	0.000
F6	-1.826	-0.007	0.000
F7	1.596	-0.878	0.000
F8	-0.023	-1.835	1.079
F9	-0.023	-1.835	-1.079

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3286	2.5360	1.3099	1.3075	2.2990	2.8113	3.4291	3.4291
C2	1.3286		1.4966	2.3126	2.3440	1.3392	2.3475	2.3345	2.3345
C3	2.5360	1.4966		3.7308	3.0043	2.3714	1.3344	1.3414	1.3414
F4	1.3099	2.3126	3.7308		2.1700	2.6820	4.1209	4.5084	4.5084
F5	1.3075	2.3440	3.0043	2.1700		3.5347	2.6500	3.9503	3.9503
F6	2.2990	1.3392	2.3714	2.6820	3.5347		3.5309	2.7847	2.7847
F7	2.8113	2.3475	1.3344	4.1209	2.6500	3.5309		2.1684	2.1684
F8	3.4291	2.3345	1.3414	4.5084	3.9503	2.7847	2.1684		2.1579
F9	3.4291	2.3345	1.3414	4.5084	3.9503	2.7847	2.1684	2.1579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.601	C1	C2	F6	119.026
C2	C1	F4	122.447	C2	C1	F5	125.546
C2	C3	F7	111.913	C2	C3	F8	110.572
C2	C3	F9	110.572	C3	C2	F6	113.373
F4	C1	F5	112.007	F7	C3	F8	108.264
F7	C3	F9	108.264	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/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	0.383
2	C	0.053
3	C	0.510
4	F	-0.142
5	F	-0.137
6	F	-0.179
7	F	-0.161
8	F	-0.163
9	F	-0.163

	x	y	z	Total
	0.215	1.067	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	5.725	0.390	0.000
y	0.390	7.321	0.000
z	0.000	0.000	4.442

<r²>	294.845
(<r²>)^1/2	17.171

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)