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	hartrees
Energy at 0K	-712.932688
Energy at 298.15K
HF Energy	-712.932688
Nuclear repulsion energy	506.259769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1757	1737	156.87
2	A'	1328	1313	211.72
3	A'	1273	1259	217.28
4	A'	1170	1157	141.26
5	A'	1128	1115	158.86
6	A'	996	985	306.78
7	A'	737	729	8.25
8	A'	632	625	12.51
9	A'	577	570	0.13
10	A'	491	485	2.67
11	A'	357	353	0.30
12	A'	349	345	0.95
13	A'	248	246	0.65
14	A'	169	167	1.05
15	A"	1075	1063	287.17
16	A"	631	624	0.54
17	A"	544	538	0.71
18	A"	442	437	1.45
19	A"	237	234	0.45
20	A"	120	119	0.23
21	A"	37	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.431	0.000
C2	-0.502	0.179	0.000
C3	0.282	-1.103	0.000
F4	-0.816	2.489	0.000
F5	1.251	1.767	0.000
F6	-1.838	-0.007	0.000
F7	1.613	-0.882	0.000
F8	-0.024	-1.852	1.091
F9	-0.024	-1.852	-1.091

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3403	2.5524	1.3215	1.3185	2.3146	2.8331	3.4599	3.4599
C2	1.3403		1.5021	2.3315	2.3650	1.3488	2.3653	2.3546	2.3546
C3	2.5524	1.5021		3.7559	3.0289	2.3859	1.3493	1.3584	1.3584
F4	1.3215	2.3315	3.7559		2.1895	2.6971	4.1543	4.5459	4.5459
F5	1.3185	2.3650	3.0289	2.1895		3.5617	2.6727	3.9891	3.9891
F6	2.3146	1.3488	2.3859	2.6971	3.5617		3.5594	2.8081	2.8081
F7	2.8331	2.3653	1.3493	4.1543	2.6727	3.5594		2.1934	2.1934
F8	3.4599	2.3546	1.3584	4.5459	3.9891	2.8081	2.1934		2.1820
F9	3.4599	2.3546	1.3584	4.5459	3.9891	2.8081	2.1934	2.1820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.688	C1	C2	F6	118.798
C2	C1	F4	122.304	C2	C1	F5	125.627
C2	C3	F7	111.986	C2	C3	F8	110.701
C2	C3	F9	110.701	C3	C2	F6	113.514
F4	C1	F5	112.069	F7	C3	F8	108.201
F7	C3	F9	108.201	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.421
2	C	0.222
3	C	1.054
4	F	-0.184
5	F	-0.235
6	F	-0.372
7	F	-0.290
8	F	-0.308
9	F	-0.308

	x	y	z	Total
	0.175	1.100	0.000	1.114
CHELPG
AIM
ESP

	x	y	z
x	6.772	0.322	0.000
y	0.322	8.661	0.000
z	0.000	0.000	5.345

<r²>	299.467
(<r²>)^1/2	17.305

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)