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	hartrees
Energy at 0K	-713.416646
Energy at 298.15K
HF Energy	-713.416646
Nuclear repulsion energy	507.277490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1834	1779	168.47
2	A'	1377	1337	203.82
3	A'	1308	1269	219.51
4	A'	1192	1157	151.87
5	A'	1170	1135	177.63
6	A'	1017	987	307.88
7	A'	749	727	9.97
8	A'	643	624	14.17
9	A'	587	570	0.21
10	A'	499	484	3.27
11	A'	364	353	0.41
12	A'	356	345	1.16
13	A'	255	247	0.88
14	A'	170	165	1.31
15	A"	1123	1090	294.41
16	A"	660	640	1.34
17	A"	560	544	0.85
18	A"	452	438	2.52
19	A"	243	236	0.80
20	A"	124	121	0.36
21	A"	32	31	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.428	0.000
C2	-0.499	0.181	0.000
C3	0.281	-1.102	0.000
F4	-0.813	2.486	0.000
F5	1.249	1.765	0.000
F6	-1.834	-0.008	0.000
F7	1.609	-0.885	0.000
F8	-0.025	-1.848	1.088
F9	-0.025	-1.848	-1.088

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3347	2.5490	1.3196	1.3172	2.3101	2.8323	3.4522	3.4522
C2	1.3347		1.5011	2.3270	2.3590	1.3482	2.3619	2.3501	2.3501
C3	2.5490	1.5011		3.7516	3.0267	2.3804	1.3459	1.3535	1.3535
F4	1.3196	2.3270	3.7516		2.1844	2.6952	4.1516	4.5378	4.5378
F5	1.3172	2.3590	3.0267	2.1844		3.5563	2.6752	3.9826	3.9826
F6	2.3101	1.3482	2.3804	2.6952	3.5563		3.5525	2.8000	2.8000
F7	2.8323	2.3619	1.3459	4.1516	2.6752	3.5525		2.1858	2.1858
F8	3.4522	2.3501	1.3535	4.5378	3.9826	2.8000	2.1858		2.1751
F9	3.4522	2.3501	1.3535	4.5378	3.9826	2.8000	2.1858	2.1751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.919	C1	C2	F6	118.863
C2	C1	F4	122.492	C2	C1	F5	125.633
C2	C3	F7	112.003	C2	C3	F8	110.725
C2	C3	F9	110.725	C3	C2	F6	113.217
F4	C1	F5	111.875	F7	C3	F8	108.135
F7	C3	F9	108.135	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/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	0.964
2	C	0.309
3	C	1.342
4	F	-0.406
5	F	-0.412
6	F	-0.518
7	F	-0.442
8	F	-0.418
9	F	-0.418

	x	y	z	Total
	0.198	1.072	0.000	1.091
CHELPG
AIM
ESP

	x	y	z
x	6.342	0.363	0.000
y	0.363	8.116	0.000
z	0.000	0.000	4.995

<r²>	298.766
(<r²>)^1/2	17.285

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)