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	hartrees
Energy at 0K	-713.251508
Energy at 298.15K
HF Energy	-713.251508
Nuclear repulsion energy	510.113350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1869	1791	172.82
2	A'	1416	1357	213.23
3	A'	1350	1294	223.94
4	A'	1225	1174	185.76
5	A'	1212	1162	146.77
6	A'	1041	998	300.35
7	A'	767	735	11.05
8	A'	655	628	15.73
9	A'	598	573	0.26
10	A'	507	486	3.50
11	A'	369	354	0.48
12	A'	361	346	1.11
13	A'	254	243	0.88
14	A'	171	164	1.25
15	A"	1165	1117	295.19
16	A"	673	645	2.01
17	A"	573	549	0.60
18	A"	460	441	2.46
19	A"	246	236	0.71
20	A"	126	120	0.33
21	A"	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.422	0.000
C2	-0.500	0.179	0.000
C3	0.280	-1.098	0.000
F4	-0.806	2.474	0.000
F5	1.243	1.753	0.000
F6	-1.826	-0.008	0.000
F7	1.598	-0.878	0.000
F8	-0.023	-1.838	1.081
F9	-0.023	-1.838	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3314	2.5385	1.3113	1.3087	2.3007	2.8144	3.4350	3.4350
C2	1.3314		1.4962	2.3159	2.3484	1.3389	2.3493	2.3375	2.3375
C3	2.5385	1.4962		3.7339	3.0098	2.3708	1.3369	1.3445	1.3445
F4	1.3113	2.3159	3.7339		2.1716	2.6838	4.1254	4.5145	4.5145
F5	1.3087	2.3484	3.0098	2.1716		3.5379	2.6554	3.9588	3.9588
F6	2.3007	1.3389	2.3708	2.6838	3.5379		3.5327	2.7867	2.7867
F7	2.8144	2.3493	1.3369	4.1254	2.6554	3.5327		2.1727	2.1727
F8	3.4350	2.3375	1.3445	4.5145	3.9588	2.7867	2.1727		2.1614
F9	3.4350	2.3375	1.3445	4.5145	3.9588	2.7867	2.1727	2.1614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.641	C1	C2	F6	118.987
C2	C1	F4	122.407	C2	C1	F5	125.624
C2	C3	F7	111.918	C2	C3	F8	110.636
C2	C3	F9	110.636	C3	C2	F6	113.372
F4	C1	F5	111.968	F7	C3	F8	108.245
F7	C3	F9	108.245	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.053
2	C	0.227
3	C	1.479
4	F	-0.426
5	F	-0.436
6	F	-0.557
7	F	-0.466
8	F	-0.437
9	F	-0.437

	x	y	z	Total
	0.201	1.065	0.000	1.084
CHELPG
AIM
ESP

	x	y	z
x	6.187	0.358	0.000
y	0.358	7.926	0.000
z	0.000	0.000	4.902

<r²>	295.523
(<r²>)^1/2	17.191

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)