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	hartrees
Energy at 0K	-712.668120
Energy at 298.15K
HF Energy	-712.668120
Nuclear repulsion energy	508.110225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1776	1758	134.12
2	A'	1358	1344	213.66
3	A'	1310	1297	176.48
4	A'	1201	1189	120.65
5	A'	1173	1161	144.02
6	A'	1017	1006	253.49
7	A'	747	739	9.50
8	A'	637	631	12.67
9	A'	583	577	0.15
10	A'	496	491	2.41
11	A'	357	353	0.40
12	A'	350	346	0.75
13	A'	238	236	0.65
14	A'	173	171	1.09
15	A"	1130	1119	244.08
16	A"	622	616	0.90
17	A"	545	540	0.61
18	A"	446	442	1.25
19	A"	231	228	0.38
20	A"	115	114	0.16
21	A"	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.428	0.000
C2	-0.511	0.177	0.000
C3	0.281	-1.100	0.000
F4	-0.801	2.491	0.000
F5	1.252	1.743	0.000
F6	-1.839	-0.014	0.000
F7	1.604	-0.869	0.000
F8	-0.024	-1.844	1.086
F9	-0.024	-1.844	-1.086

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3424	2.5460	1.3167	1.3142	2.3177	2.8151	3.4467	3.4467
C2	1.3424		1.5024	2.3319	2.3580	1.3411	2.3598	2.3449	2.3449
C3	2.5460	1.5024		3.7501	3.0040	2.3813	1.3438	1.3507	1.3507
F4	1.3167	2.3319	3.7501		2.1850	2.7112	4.1317	4.5353	4.5353
F5	1.3142	2.3580	3.0040	2.1850		3.5549	2.6349	3.9582	3.9582
F6	2.3177	1.3411	2.3813	2.7112	3.5549		3.5474	2.7963	2.7963
F7	2.8151	2.3598	1.3438	4.1317	2.6349	3.5474		2.1863	2.1863
F8	3.4467	2.3449	1.3507	4.5353	3.9582	2.7963	2.1863		2.1715
F9	3.4467	2.3449	1.3507	4.5353	3.9582	2.7963	2.1863	2.1715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.915	C1	C2	F6	119.466
C2	C1	F4	122.553	C2	C1	F5	125.147
C2	C3	F7	111.890	C2	C3	F8	110.431
C2	C3	F9	110.431	C3	C2	F6	113.619
F4	C1	F5	112.300	F7	C3	F8	108.469
F7	C3	F9	108.469	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.184
2	C	-0.218
3	C	0.174
4	F	0.007
5	F	0.009
6	F	-0.028
7	F	-0.036
8	F	-0.046
9	F	-0.046

	x	y	z	Total
	0.156	0.997	0.000	1.009
CHELPG
AIM
ESP

	x	y	z
x	5.695	0.337	0.000
y	0.337	7.562	0.000
z	0.000	0.000	4.182

<r²>	295.863
(<r²>)^1/2	17.201

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)