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	hartrees
Energy at 0K	-713.395491
Energy at 298.15K
HF Energy	-713.395491
Nuclear repulsion energy	512.980985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1883	1800	173.27
2	A'	1445	1381	232.19
3	A'	1386	1324	215.70
4	A'	1266	1209	158.48
5	A'	1259	1204	177.20
6	A'	1074	1026	285.68
7	A'	791	756	15.30
8	A'	671	642	18.02
9	A'	614	586	0.44
10	A'	523	500	3.78
11	A'	377	361	0.50
12	A'	369	353	1.15
13	A'	259	247	1.08
14	A'	193	184	1.52
15	A"	1225	1171	298.41
16	A"	695	664	2.83
17	A"	588	562	0.43
18	A"	473	452	3.41
19	A"	251	240	0.85
20	A"	130	125	0.43
21	A"	48	46	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.412	0.000
C2	-0.505	0.181	0.000
C3	0.278	-1.095	0.000
F4	-0.792	2.465	0.000
F5	1.240	1.732	0.000
F6	-1.824	-0.006	0.000
F7	1.586	-0.868	0.000
F8	-0.022	-1.828	1.074
F9	-0.022	-1.828	-1.074

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3218	2.5242	1.3045	1.3024	2.2928	2.7900	3.4128	3.4128
C2	1.3218		1.4971	2.3016	2.3349	1.3321	2.3401	2.3287	2.3287
C3	2.5242	1.4971		3.7168	2.9859	2.3671	1.3281	1.3342	1.3342
F4	1.3045	2.3016	3.7168		2.1602	2.6780	4.0943	4.4915	4.4915
F5	1.3024	2.3349	2.9859	2.1602		3.5230	2.6227	3.9266	3.9266
F6	2.2928	1.3321	2.3671	2.6780	3.5230		3.5177	2.7784	2.7784
F7	2.7900	2.3401	1.3281	4.0943	2.6227	3.5177		2.1589	2.1589
F8	3.4128	2.3287	1.3342	4.4915	3.9266	2.7784	2.1589		2.1471
F9	3.4128	2.3287	1.3342	4.4915	3.9266	2.7784	2.1589	2.1471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.021	C1	C2	F6	119.526
C2	C1	F4	122.408	C2	C1	F5	125.673
C2	C3	F7	111.709	C2	C3	F8	110.541
C2	C3	F9	110.541	C3	C2	F6	113.453
F4	C1	F5	111.919	F7	C3	F8	108.374
F7	C3	F9	108.374	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: M06-2X/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	0.285
2	C	0.405
3	C	0.933
4	F	-0.169
5	F	-0.238
6	F	-0.377
7	F	-0.277
8	F	-0.281
9	F	-0.281

	x	y	z	Total
	0.183	1.009	0.000	1.026
CHELPG
AIM
ESP

	x	y	z
x	6.043	0.363	0.000
y	0.363	7.653	0.000
z	0.000	0.000	4.871

<r²>	292.552
(<r²>)^1/2	17.104

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)