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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	1863	150.16
2	A'	1438	1438	224.88
3	A'	1373	1373	191.73
4	A'	1256	1256	102.57
5	A'	1239	1239	211.49
6	A'	1054	1054	264.71
7	A'	768	768	12.63
8	A'	653	653	14.81
9	A'	601	601	0.54
10	A'	507	507	3.37
11	A'	370	370	0.81
12	A'	361	361	0.81
13	A'	250	250	1.09
14	A'	179	179	1.58
15	A"	1223	1223	282.81
16	A"	637	637	1.88
17	A"	550	550	1.64
18	A"	459	459	3.23
19	A"	237	237	0.90
20	A"	120	120	0.34
21	A"	27	27	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)