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	hartrees
Energy at 0K	-712.747448
Energy at 298.15K
HF Energy	-712.290209
Nuclear repulsion energy	509.534558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1769	150.16
2	A'	1438	1365	224.88
3	A'	1373	1303	191.73
4	A'	1256	1192	102.57
5	A'	1239	1177	211.49
6	A'	1054	1000	264.71
7	A'	768	729	12.63
8	A'	653	620	14.81
9	A'	601	570	0.54
10	A'	507	482	3.37
11	A'	370	351	0.81
12	A'	361	343	0.81
13	A'	250	237	1.09
14	A'	179	170	1.58
15	A"	1223	1161	282.81
16	A"	637	604	1.88
17	A"	550	522	1.64
18	A"	459	436	3.23
19	A"	237	225	0.90
20	A"	120	114	0.34
21	A"	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.418	0.000
C2	-0.504	0.176	0.000
C3	0.278	-1.096	0.000
F4	-0.805	2.479	0.000
F5	1.254	1.734	0.000
F6	-1.836	-0.012	0.000
F7	1.600	-0.863	0.000
F8	-0.023	-1.835	1.084
F9	-0.023	-1.835	-1.084

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3317	2.5324	1.3175	1.3163	2.3093	2.7993	3.4291	3.4291
C2	1.3317		1.4934	2.3225	2.3494	1.3458	2.3459	2.3347	2.3347
C3	2.5324	1.4934		3.7356	2.9942	2.3764	1.3419	1.3459	1.3459
F4	1.3175	2.3225	3.7356		2.1895	2.6963	4.1167	4.5164	4.5164
F5	1.3163	2.3494	2.9942	2.1895		3.5501	2.6200	3.9433	3.9433
F6	2.3093	1.3458	2.3764	2.6963	3.5501		3.5398	2.7903	2.7903
F7	2.7993	2.3459	1.3419	4.1167	2.6200	3.5398		2.1804	2.1804
F8	3.4291	2.3347	1.3459	4.5164	3.9433	2.7903	2.1804		2.1672
F9	3.4291	2.3347	1.3459	4.5164	3.9433	2.7903	2.1804	2.1672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.276	C1	C2	F6	119.182
C2	C1	F4	122.485	C2	C1	F5	125.050
C2	C3	F7	111.554	C2	C3	F8	110.519
C2	C3	F9	110.519	C3	C2	F6	113.542
F4	C1	F5	112.465	F7	C3	F8	108.433
F7	C3	F9	108.433	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/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	0.551
2	C	0.122
3	C	0.860
4	F	-0.229
5	F	-0.224
6	F	-0.279
7	F	-0.266
8	F	-0.267
9	F	-0.267

	x	y	z	Total
	0.230	0.966	0.000	0.993
CHELPG
AIM
ESP

	x	y	z
x	4.879	0.441	0.000
y	0.441	6.492	0.000
z	0.000	0.000	3.428

<r²>	294.510
(<r²>)^1/2	17.161

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)