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	hartrees
Energy at 0K	-709.347883
Energy at 298.15K
HF Energy	-709.347883
Nuclear repulsion energy	500.535811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1756	1744	98.97
2	A'	1318	1309	186.39
3	A'	1282	1273	149.07
4	A'	1178	1170	50.95
5	A'	1173	1165	133.75
6	A'	984	978	195.91
7	A'	700	695	8.24
8	A'	606	602	12.60
9	A'	559	556	1.25
10	A'	468	465	3.81
11	A'	347	345	1.75
12	A'	335	333	0.34
13	A'	235	234	0.46
14	A'	190	189	2.22
15	A"	1136	1129	226.29
16	A"	647	642	3.39
17	A"	537	533	0.01
18	A"	427	425	2.17
19	A"	232	230	0.82
20	A"	124	124	0.22
21	A"	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.988	0.994	0.000
C2	-0.255	0.501	0.000
C3	-0.583	-0.953	0.000
F4	1.245	2.330	0.000
F5	2.124	0.256	0.000
F6	-1.345	1.349	0.000
F7	0.567	-1.723	0.000
F8	-1.345	-1.287	1.115
F9	-1.345	-1.287	-1.115

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3377	2.5011	1.3613	1.3542	2.3604	2.7491	3.4479	3.4479
C2	1.3377		1.4901	2.3659	2.3920	1.3806	2.3712	2.3722	2.3722
C3	2.5011	1.4901		3.7574	2.9642	2.4243	1.3837	1.3917	1.3917
F4	1.3613	2.3659	3.7574		2.2532	2.7698	4.1098	4.5864	4.5864
F5	1.3542	2.3920	2.9642	2.2532		3.6372	2.5182	3.9570	3.9570
F6	2.3604	1.3806	2.4243	2.7698	3.6372		3.6181	2.8616	2.8616
F7	2.7491	2.3712	1.3837	4.1098	2.5182	3.6181		2.2560	2.2560
F8	3.4479	2.3722	1.3917	4.5864	3.9570	2.8616	2.2560		2.2307
F9	3.4479	2.3722	1.3917	4.5864	3.9570	2.8616	2.2560	2.2307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.289	C1	C2	F6	120.523
C2	C1	F4	122.460	C2	C1	F5	125.392
C2	C3	F7	111.146	C2	C3	F8	110.761
C2	C3	F9	110.761	C3	C2	F6	115.188
F4	C1	F5	112.149	F7	C3	F8	108.750
F7	C3	F9	108.750	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: BLYP/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	0.523
2	C	0.092
3	C	0.700
4	F	-0.208
5	F	-0.201
6	F	-0.214
7	F	-0.231
8	F	-0.231
9	F	-0.231

	x	y	z	Total
	0.752	0.609	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	5.896	0.755	0.000
y	0.755	4.826	0.000
z	0.000	0.000	2.610

<r²>	301.175
(<r²>)^1/2	17.354

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)