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	hartrees
Energy at 0K	-712.625913
Energy at 298.15K
HF Energy	-712.625913
Nuclear repulsion energy	505.926532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1784	1755	137.49
2	A'	1369	1346	220.32
3	A'	1315	1293	185.59
4	A'	1199	1179	99.64
5	A'	1187	1167	188.20
6	A'	1014	997	261.20
7	A'	741	729	9.33
8	A'	630	620	12.84
9	A'	577	567	0.18
10	A'	488	480	2.50
11	A'	356	350	0.56
12	A'	347	341	0.66
13	A'	239	235	0.64
14	A'	174	171	1.21
15	A"	1149	1130	267.70
16	A"	603	593	0.75
17	A"	520	512	0.89
18	A"	439	432	1.53
19	A"	227	223	0.42
20	A"	114	112	0.16
21	A"	27	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.428	0.000
C2	-0.510	0.175	0.000
C3	0.279	-1.102	0.000
F4	-0.811	2.495	0.000
F5	1.262	1.746	0.000
F6	-1.848	-0.010	0.000
F7	1.611	-0.863	0.000
F8	-0.023	-1.851	1.092
F9	-0.023	-1.851	-1.092

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3447	2.5478	1.3260	1.3241	2.3237	2.8146	3.4559	3.4559
C2	1.3447		1.5005	2.3395	2.3685	1.3512	2.3615	2.3520	2.3520
C3	2.5478	1.5005		3.7580	3.0126	2.3914	1.3532	1.3584	1.3584
F4	1.3260	2.3395	3.7580		2.2043	2.7109	4.1405	4.5493	4.5493
F5	1.3241	2.3685	3.0126	2.2043		3.5720	2.6326	3.9726	3.9726
F6	2.3237	1.3512	2.3914	2.7109	3.5720		3.5634	2.8131	2.8131
F7	2.8146	2.3615	1.3532	4.1405	2.6326	3.5634		2.1997	2.1997
F8	3.4559	2.3520	1.3584	4.5493	3.9726	2.8131	2.1997		2.1843
F9	3.4559	2.3520	1.3584	4.5493	3.9726	2.8131	2.1997	2.1843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.049	C1	C2	F6	119.073
C2	C1	F4	122.324	C2	C1	F5	125.118
C2	C3	F7	111.582	C2	C3	F8	110.611
C2	C3	F9	110.611	C3	C2	F6	113.879
F4	C1	F5	112.558	F7	C3	F8	108.429
F7	C3	F9	108.429	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.457
2	C	0.114
3	C	0.706
4	F	-0.188
5	F	-0.183
6	F	-0.236
7	F	-0.223
8	F	-0.224
9	F	-0.224

	x	y	z	Total
	0.178	0.985	0.000	1.001
CHELPG
AIM
ESP

	x	y	z
x	5.181	0.398	0.000
y	0.398	6.975	0.000
z	0.000	0.000	3.585

<r²>	297.773
(<r²>)^1/2	17.256

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)