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	hartrees
Energy at 0K	-713.161077
Energy at 298.15K
HF Energy	-713.161077
Nuclear repulsion energy	506.411888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1770	1770	158.57
2	A'	1337	1337	240.13
3	A'	1275	1275	221.11
4	A'	1167	1167	135.16
5	A'	1143	1143	199.06
6	A'	997	997	326.15
7	A'	737	737	8.88
8	A'	636	636	11.21
9	A'	579	579	0.05
10	A'	496	496	2.56
11	A'	360	360	0.25
12	A'	352	352	1.09
13	A'	254	254	0.74
14	A'	169	169	1.48
15	A"	1099	1099	314.59
16	A"	623	623	0.72
17	A"	545	545	1.14
18	A"	449	449	1.94
19	A"	237	237	0.70
20	A"	117	117	0.26
21	A"	18	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.431	0.000
C2	-0.502	0.180	0.000
C3	0.282	-1.103	0.000
F4	-0.814	2.490	0.000
F5	1.251	1.764	0.000
F6	-1.838	-0.009	0.000
F7	1.613	-0.885	0.000
F8	-0.025	-1.849	1.090
F9	-0.025	-1.849	-1.090

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3396	2.5530	1.3212	1.3186	2.3162	2.8370	3.4568	3.4568
C2	1.3396		1.5034	2.3317	2.3632	1.3498	2.3682	2.3520	2.3520
C3	2.5530	1.5034		3.7570	3.0268	2.3861	1.3492	1.3561	1.3561
F4	1.3212	2.3317	3.7570		2.1897	2.7009	4.1579	4.5434	4.5434
F5	1.3186	2.3632	3.0268	2.1897		3.5625	2.6739	3.9840	3.9840
F6	2.3162	1.3498	2.3861	2.7009	3.5625		3.5613	2.8044	2.8044
F7	2.8370	2.3682	1.3492	4.1579	2.6739	3.5613		2.1911	2.1911
F8	3.4568	2.3520	1.3561	4.5434	3.9840	2.8044	2.1911		2.1807
F9	3.4568	2.3520	1.3561	4.5434	3.9840	2.8044	2.1911	2.1807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.697	C1	C2	F6	118.912
C2	C1	F4	122.402	C2	C1	F5	125.499
C2	C3	F7	112.125	C2	C3	F8	110.575
C2	C3	F9	110.575	C3	C2	F6	113.391
F4	C1	F5	112.099	F7	C3	F8	108.177
F7	C3	F9	108.177	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B97D3/6-311G*

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	0.425
2	C	-0.056
3	C	0.658
4	F	-0.142
5	F	-0.137
6	F	-0.188
7	F	-0.185
8	F	-0.187
9	F	-0.187

	x	y	z	Total
	0.211	1.076	0.000	1.097
CHELPG
AIM
ESP

	x	y	z
x	5.139	0.413	0.000
y	0.413	6.839	0.000
z	0.000	0.000	3.593

<r²>	298.727
(<r²>)^1/2	17.284

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)