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	hartrees
Energy at 0K	-703.147135
Energy at 298.15K
HF Energy	-703.147135
Nuclear repulsion energy	492.747929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1829	1608	68.53
2	A'	1482	1303	69.92
3	A'	1372	1205	65.54
4	A'	1323	1163	127.41
5	A'	1228	1079	67.97
6	A'	1049	922	90.03
7	A'	745	654	14.17
8	A'	620	545	20.10
9	A'	555	488	0.76
10	A'	461	405	2.94
11	A'	339	298	0.63
12	A'	326	287	0.20
13	A'	219	192	0.21
14	A'	149	131	0.42
15	A"	1296	1139	128.07
16	A"	589	518	5.42
17	A"	504	443	0.13
18	A"	415	364	1.31
19	A"	221	194	0.09
20	A"	117	103	0.01
21	A"	16	14	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.004	1.037	0.000
C2	-0.276	0.555	0.000
C3	-0.606	-0.990	0.000
F4	1.308	2.368	0.000
F5	2.118	0.252	0.000
F6	-1.357	1.400	0.000
F7	0.563	-1.751	0.000
F8	-1.357	-1.335	1.129
F9	-1.357	-1.335	-1.129

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3677	2.5887	1.3654	1.3631	2.3887	2.8221	3.5317	3.5317
C2	1.3677		1.5799	2.4074	2.4134	1.3723	2.4535	2.4523	2.4523
C3	2.5887	1.5799		3.8653	2.9943	2.5055	1.3952	1.3986	1.3986
F4	1.3654	2.4074	3.8653		2.2660	2.8349	4.1854	4.6996	4.6996
F5	1.3631	2.4134	2.9943	2.2660		3.6601	2.5353	3.9835	3.9835
F6	2.3887	1.3723	2.5055	2.8349	3.6601		3.6900	2.9592	2.9592
F7	2.8221	2.4535	1.3952	4.1854	2.5353	3.6900		2.2657	2.2657
F8	3.5317	2.4523	1.3986	4.6996	3.9835	2.9592	2.2657		2.2572
F9	3.5317	2.4523	1.3986	4.6996	3.9835	2.9592	2.2657	2.2572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.705	C1	C2	F6	121.334
C2	C1	F4	123.490	C2	C1	F5	124.203
C2	C3	F7	110.962	C2	C3	F8	110.698
C2	C3	F9	110.698	C3	C2	F6	115.961
F4	C1	F5	112.307	F7	C3	F8	108.383
F7	C3	F9	108.383	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: mPW1PW91/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	0.163
2	C	0.003
3	C	0.290
4	F	-0.055
5	F	-0.052
6	F	-0.059
7	F	-0.096
8	F	-0.097
9	F	-0.097

	x	y	z	Total
	0.529	0.476	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	4.783	0.670	0.000
y	0.670	3.728	0.000
z	0.000	0.000	1.602

<r²>	307.708
(<r²>)^1/2	17.542

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)