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	hartrees
Energy at 0K	-703.007310
Energy at 298.15K
HF Energy	-703.007310
Nuclear repulsion energy	483.834887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1668	1543	54.73
2	A'	1373	1270	60.52
3	A'	1271	1176	60.83
4	A'	1215	1124	120.22
5	A'	1098	1016	76.51
6	A'	971	898	91.12
7	A'	689	637	14.29
8	A'	581	538	17.05
9	A'	517	478	0.20
10	A'	429	397	1.78
11	A'	307	284	0.39
12	A'	302	280	0.13
13	A'	204	188	0.15
14	A'	125	116	0.22
15	A"	1188	1099	128.77
16	A"	517	478	3.30
17	A"	434	402	0.26
18	A"	379	351	0.12
19	A"	200	185	0.00
20	A"	103	95	0.01
21	A"	24	23	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.019	1.059	0.000
C2	-0.288	0.570	0.000
C3	-0.618	-1.010	0.000
F4	1.337	2.411	0.000
F5	2.147	0.251	0.000
F6	-1.381	1.432	0.000
F7	0.583	-1.772	0.000
F8	-1.381	-1.368	1.150
F9	-1.381	-1.368	-1.150

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3952	2.6384	1.3896	1.3871	2.4288	2.8638	3.6013	3.6013
C2	1.3952		1.6141	2.4560	2.4554	1.3920	2.4980	2.5043	2.5043
C3	2.6384	1.6141		3.9410	3.0396	2.5578	1.4223	1.4253	1.4253
F4	1.3896	2.4560	3.9410		2.3068	2.8895	4.2505	4.7951	4.7951
F5	1.3871	2.4554	3.0396	2.3068		3.7201	2.5572	4.0484	4.0484
F6	2.4288	1.3920	2.5578	2.8895	3.7201		3.7571	3.0262	3.0262
F7	2.8638	2.4980	1.4223	4.2505	2.5572	3.7571		2.3111	2.3111
F8	3.6013	2.5043	1.4253	4.7951	4.0484	3.0262	2.3111		2.2999
F9	3.6013	2.5043	1.4253	4.7951	4.0484	3.0262	2.3111	2.2999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.340	C1	C2	F6	121.243
C2	C1	F4	123.756	C2	C1	F5	123.891
C2	C3	F7	110.551	C2	C3	F8	110.809
C2	C3	F9	110.809	C3	C2	F6	116.417
F4	C1	F5	112.353	F7	C3	F8	108.502
F7	C3	F9	108.502	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: BLYP/STO-3G

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	0.111
2	C	-0.017
3	C	0.225
4	F	-0.032
5	F	-0.030
6	F	-0.037
7	F	-0.073
8	F	-0.073
9	F	-0.073

	x	y	z	Total
	0.481	0.445	0.000	0.655
CHELPG
AIM
ESP

	x	y	z
x	5.193	0.765	0.000
y	0.765	4.281	0.000
z	0.000	0.000	1.779

<r²>	317.785
(<r²>)^1/2	17.827

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)