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	hartrees
Energy at 0K	-713.296511
Energy at 298.15K
HF Energy	-713.296511
Nuclear repulsion energy	508.251357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1838	1763	151.73
2	A'	1405	1348	230.20
3	A'	1348	1293	190.04
4	A'	1224	1174	7.95
5	A'	1221	1172	304.74
6	A'	1037	995	274.83
7	A'	757	726	11.24
8	A'	643	617	14.89
9	A'	589	565	0.40
10	A'	497	477	3.21
11	A'	361	346	0.68
12	A'	353	339	0.78
13	A'	239	229	0.91
14	A'	173	166	1.45
15	A"	1187	1139	282.51
16	A"	620	594	1.55
17	A"	540	518	1.28
18	A"	449	431	2.41
19	A"	232	222	0.67
20	A"	116	112	0.27
21	A"	17	16	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.422	0.000
C2	-0.504	0.177	0.000
C3	0.278	-1.098	0.000
F4	-0.807	2.485	0.000
F5	1.255	1.742	0.000
F6	-1.839	-0.008	0.000
F7	1.604	-0.867	0.000
F8	-0.024	-1.843	1.086
F9	-0.024	-1.843	-1.086

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3346	2.5388	1.3198	1.3183	2.3110	2.8085	3.4410	3.4410
C2	1.3346		1.4962	2.3274	2.3547	1.3474	2.3519	2.3431	2.3431
C3	2.5388	1.4962		3.7438	3.0042	2.3806	1.3458	1.3505	1.3505
F4	1.3198	2.3274	3.7438		2.1915	2.6984	4.1282	4.5300	4.5300
F5	1.3183	2.3547	3.0042	2.1915		3.5548	2.6323	3.9583	3.9583
F6	2.3110	1.3474	2.3806	2.6984	3.5548		3.5475	2.7996	2.7996
F7	2.8085	2.3519	1.3458	4.1282	2.6323	3.5475		2.1862	2.1862
F8	3.4410	2.3431	1.3505	4.5300	3.9583	2.7996	2.1862		2.1716
F9	3.4410	2.3431	1.3505	4.5300	3.9583	2.7996	2.1862	2.1716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.403	C1	C2	F6	119.009
C2	C1	F4	122.520	C2	C1	F5	125.139
C2	C3	F7	111.591	C2	C3	F8	110.687
C2	C3	F9	110.687	C3	C2	F6	113.588
F4	C1	F5	112.340	F7	C3	F8	108.351
F7	C3	F9	108.351	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: TPSSh/6-31G*

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	0.527
2	C	0.115
3	C	0.812
4	F	-0.216
5	F	-0.211
6	F	-0.265
7	F	-0.254
8	F	-0.254
9	F	-0.254

	x	y	z	Total
	0.208	0.996	0.000	1.017
CHELPG
AIM
ESP

	x	y	z
x	5.022	0.416	0.000
y	0.416	6.755	0.000
z	0.000	0.000	3.510

<r²>	295.704
(<r²>)^1/2	17.196

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)