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	hartrees
Energy at 0K	-709.435087
Energy at 298.15K
HF Energy	-709.435087
Nuclear repulsion energy	505.817889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1850	1785	114.48
2	A'	1392	1343	208.47
3	A'	1351	1304	155.41
4	A'	1256	1212	98.68
5	A'	1232	1188	105.52
6	A'	1035	998	203.28
7	A'	735	709	11.72
8	A'	633	611	15.86
9	A'	585	564	1.87
10	A'	489	472	5.06
11	A'	362	349	2.45
12	A'	350	337	0.29
13	A'	243	235	0.73
14	A'	196	189	2.65
15	A"	1218	1176	243.33
16	A"	695	670	5.70
17	A"	565	546	0.04
18	A"	450	434	4.30
19	A"	243	234	1.33
20	A"	132	127	0.35
21	A"	26	25	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	0.986	0.000
C2	-0.250	0.497	0.000
C3	-0.579	-0.946	0.000
F4	1.234	2.307	0.000
F5	2.104	0.258	0.000
F6	-1.331	1.335	0.000
F7	0.554	-1.710	0.000
F8	-1.331	-1.274	1.101
F9	-1.331	-1.274	-1.101

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3233	2.4827	1.3455	1.3396	2.3364	2.7300	3.4146	3.4146
C2	1.3233		1.4807	2.3407	2.3663	1.3673	2.3494	2.3491	2.3491
C3	2.4827	1.4807		3.7247	2.9411	2.4023	1.3661	1.3731	1.3731
F4	1.3455	2.3407	3.7247		2.2263	2.7425	4.0750	4.5406	4.5406
F5	1.3396	2.3663	2.9411	2.2263		3.5996	2.5060	3.9191	3.9191
F6	2.3364	1.3673	2.4023	2.7425	3.5996		3.5813	2.8323	2.8323
F7	2.7300	2.3494	1.3661	4.0750	2.5060	3.5813		2.2257	2.2257
F8	3.4146	2.3491	1.3731	4.5406	3.9191	2.8323	2.2257		2.2026
F9	3.4146	2.3491	1.3731	4.5406	3.9191	2.8323	2.2257	2.2026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.515	C1	C2	F6	120.521
C2	C1	F4	122.577	C2	C1	F5	125.402
C2	C3	F7	111.171	C2	C3	F8	110.751
C2	C3	F9	110.751	C3	C2	F6	114.964
F4	C1	F5	112.021	F7	C3	F8	108.686
F7	C3	F9	108.686	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/3-21G

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	0.606
2	C	0.101
3	C	0.814
4	F	-0.242
5	F	-0.237
6	F	-0.247
7	F	-0.265
8	F	-0.265
9	F	-0.265

	x	y	z	Total
	0.784	0.600	0.000	0.987
CHELPG
AIM
ESP

	x	y	z
x	5.564	0.700	0.000
y	0.700	4.424	0.000
z	0.000	0.000	2.465

<r²>	296.186
(<r²>)^1/2	17.210

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)