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	hartrees
Energy at 0K	-708.753057
Energy at 298.15K
HF Energy	-708.427746
Nuclear repulsion energy	505.593698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1854	1854	113.24
2	A'	1404	1404	210.94
3	A'	1363	1363	153.41
4	A'	1275	1275	89.02
5	A'	1236	1236	109.69
6	A'	1039	1039	195.54
7	A'	737	737	13.71
8	A'	636	636	16.47
9	A'	588	588	2.31
10	A'	493	493	5.67
11	A'	363	363	2.74
12	A'	352	352	0.22
13	A'	242	242	0.94
14	A'	197	197	2.86
15	A"	1242	1242	245.53
16	A"	690	690	7.48
17	A"	568	568	0.12
18	A"	453	453	5.29
19	A"	243	243	1.63
20	A"	133	133	0.43
21	A"	19	19	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	0.985	0.000
C2	-0.249	0.496	0.000
C3	-0.581	-0.947	0.000
F4	1.234	2.308	0.000
F5	2.107	0.256	0.000
F6	-1.331	1.337	0.000
F7	0.552	-1.710	0.000
F8	-1.331	-1.274	1.102
F9	-1.331	-1.274	-1.102

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3235	2.4839	1.3472	1.3417	2.3383	2.7297	3.4149	3.4149
C2	1.3235		1.4799	2.3425	2.3678	1.3708	2.3471	2.3486	2.3486
C3	2.4839	1.4799		3.7270	2.9441	2.4039	1.3665	1.3725	1.3725
F4	1.3472	2.3425	3.7270		2.2301	2.7433	4.0764	4.5419	4.5419
F5	1.3417	2.3678	2.9441	2.2301		3.6038	2.5065	3.9207	3.9207
F6	2.3383	1.3708	2.4039	2.7433	3.6038		3.5827	2.8340	2.8340
F7	2.7297	2.3471	1.3665	4.0764	2.5065	3.5827		2.2252	2.2252
F8	3.4149	2.3486	1.3725	4.5419	3.9207	2.8340	2.2252		2.2032
F9	3.4149	2.3486	1.3725	4.5419	3.9207	2.8340	2.2252	2.2032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.668	C1	C2	F6	120.411
C2	C1	F4	122.582	C2	C1	F5	125.348
C2	C3	F7	111.038	C2	C3	F8	110.791
C2	C3	F9	110.791	C3	C2	F6	114.921
F4	C1	F5	112.070	F7	C3	F8	108.663
F7	C3	F9	108.663	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/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	0.641
2	C	0.095
3	C	0.870
4	F	-0.256
5	F	-0.251
6	F	-0.259
7	F	-0.281
8	F	-0.280
9	F	-0.280

	x	y	z	Total
	0.790	0.583	0.000	0.982
CHELPG
AIM
ESP

	x	y	z
x	5.502	0.644	0.000
y	0.644	4.314	0.000
z	0.000	0.000	2.429

<r²>	296.681
(<r²>)^1/2	17.224

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)