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	hartrees
Energy at 0K	-713.160816
Energy at 298.15K
HF Energy	-713.160816
Nuclear repulsion energy	511.083621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1891	1801	171.24
2	A'	1438	1370	260.58
3	A'	1374	1309	208.76
4	A'	1250	1191	111.95
5	A'	1241	1182	254.84
6	A'	1057	1007	304.31
7	A'	777	740	13.05
8	A'	665	633	15.32
9	A'	606	577	0.43
10	A'	516	492	3.33
11	A'	371	354	0.53
12	A'	366	348	1.01
13	A'	254	242	0.99
14	A'	177	168	1.59
15	A"	1214	1156	324.94
16	A"	679	647	3.25
17	A"	583	555	0.54
18	A"	472	449	3.04
19	A"	249	237	0.89
20	A"	127	121	0.30
21	A"	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.417	0.000
C2	-0.511	0.180	0.000
C3	0.276	-1.097	0.000
F4	-0.787	2.479	0.000
F5	1.248	1.729	0.000
F6	-1.836	-0.003	0.000
F7	1.590	-0.868	0.000
F8	-0.022	-1.835	1.078
F9	-0.022	-1.835	-1.078

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3305	2.5311	1.3089	1.3070	2.3040	2.7961	3.4252	3.4252
C2	1.3305		1.4994	2.3156	2.3435	1.3376	2.3479	2.3360	2.3360
C3	2.5311	1.4994		3.7300	2.9878	2.3782	1.3343	1.3394	1.3394
F4	1.3089	2.3156	3.7300		2.1683	2.6946	4.1049	4.5111	4.5111
F5	1.3070	2.3435	2.9878	2.1683		3.5367	2.6189	3.9329	3.9329
F6	2.3040	1.3376	2.3782	2.6946	3.5367		3.5338	2.7940	2.7940
F7	2.7961	2.3479	1.3343	4.1049	2.6189	3.5338		2.1667	2.1667
F8	3.4252	2.3360	1.3394	4.5111	3.9329	2.7940	2.1667		2.1553
F9	3.4252	2.3360	1.3394	4.5111	3.9329	2.7940	2.1667	2.1553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.767	C1	C2	F6	119.436
C2	C1	F4	122.645	C2	C1	F5	125.383
C2	C3	F7	111.772	C2	C3	F8	110.624
C2	C3	F9	110.624	C3	C2	F6	113.797
F4	C1	F5	111.972	F7	C3	F8	108.263
F7	C3	F9	108.263	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: wB97X-D/cc-pVDZ

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	0.334
2	C	-0.045
3	C	0.546
4	F	-0.112
5	F	-0.099
6	F	-0.150
7	F	-0.152
8	F	-0.161
9	F	-0.161

	x	y	z	Total
	0.211	1.047	0.000	1.068
CHELPG
AIM
ESP

	x	y	z
x	4.684	0.456	0.000
y	0.456	6.270	0.000
z	0.000	0.000	3.235

<r²>	293.599
(<r²>)^1/2	17.135

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)