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	hartrees
Energy at 0K	-712.930317
Energy at 298.15K
HF Energy	-712.930317
Nuclear repulsion energy	505.868406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1759	1740	160.15
2	A'	1327	1313	240.24
3	A'	1273	1258	211.32
4	A'	1170	1157	141.94
5	A'	1129	1117	179.75
6	A'	996	985	320.15
7	A'	737	729	8.35
8	A'	636	628	11.45
9	A'	579	572	0.04
10	A'	495	489	2.69
11	A'	359	355	0.33
12	A'	351	347	0.98
13	A'	254	251	0.63
14	A'	173	171	1.38
15	A"	1079	1067	307.39
16	A"	623	616	0.69
17	A"	541	535	0.81
18	A"	442	437	1.45
19	A"	235	233	0.59
20	A"	119	117	0.26
21	A"	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.433	0.000
C2	-0.501	0.180	0.000
C3	0.282	-1.105	0.000
F4	-0.819	2.490	0.000
F5	1.253	1.767	0.000
F6	-1.838	-0.008	0.000
F7	1.615	-0.883	0.000
F8	-0.024	-1.852	1.092
F9	-0.024	-1.852	-1.092

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3408	2.5558	1.3225	1.3199	2.3165	2.8374	3.4620	3.4620
C2	1.3408		1.5044	2.3322	2.3657	1.3499	2.3682	2.3558	2.3558
C3	2.5558	1.5044		3.7595	3.0312	2.3871	1.3510	1.3589	1.3589
F4	1.3225	2.3322	3.7595		2.1937	2.6984	4.1595	4.5477	4.5477
F5	1.3199	2.3657	3.0312	2.1937		3.5643	2.6750	3.9905	3.9905
F6	2.3165	1.3499	2.3871	2.6984	3.5643		3.5622	2.8079	2.8079
F7	2.8374	2.3682	1.3510	4.1595	2.6750	3.5622		2.1955	2.1955
F8	3.4620	2.3558	1.3589	4.5477	3.9905	2.8079	2.1955		2.1850
F9	3.4620	2.3558	1.3589	4.5477	3.9905	2.8079	2.1955	2.1850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.769	C1	C2	F6	118.841
C2	C1	F4	122.244	C2	C1	F5	125.517
C2	C3	F7	111.955	C2	C3	F8	110.623
C2	C3	F9	110.623	C3	C2	F6	113.390
F4	C1	F5	112.238	F7	C3	F8	108.223
F7	C3	F9	108.223	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBE/TZVP

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	0.310
2	C	-0.020
3	C	0.313
4	F	-0.090
5	F	-0.082
6	F	-0.115
7	F	-0.107
8	F	-0.104
9	F	-0.104

	x	y	z	Total
	0.204	1.137	0.000	1.155
CHELPG
AIM
ESP

	x	y	z
x	5.833	0.414	0.000
y	0.414	7.617	0.000
z	0.000	0.000	4.407

<r²>	299.970
(<r²>)^1/2	17.320

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)