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	hartrees
Energy at 0K	-712.904066
Energy at 298.15K
HF Energy	-712.333655
Nuclear repulsion energy	512.428062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1853	1770	146.20
2	A'	1427	1363	222.56
3	A'	1372	1311	179.39
4	A'	1249	1193	76.35
5	A'	1246	1190	216.65
6	A'	1060	1013	252.93
7	A'	777	742	13.04
8	A'	663	633	14.28
9	A'	609	581	0.42
10	A'	517	494	3.07
11	A'	372	355	0.51
12	A'	365	348	0.91
13	A'	250	239	1.03
14	A'	178	170	1.32
15	A"	1210	1156	257.48
16	A"	662	633	2.14
17	A"	578	552	0.79
18	A"	469	448	2.53
19	A"	244	233	0.75
20	A"	124	119	0.29
21	A"	33	31	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.416	0.000
C2	-0.507	0.178	0.000
C3	0.279	-1.094	0.000
F4	-0.791	2.473	0.000
F5	1.243	1.727	0.000
F6	-1.826	-0.014	0.000
F7	1.589	-0.865	0.000
F8	-0.023	-1.827	1.075
F9	-0.023	-1.827	-1.075

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3293	2.5287	1.3057	1.3038	2.3011	2.7938	3.4168	3.4168
C2	1.3293		1.4957	2.3120	2.3369	1.3332	2.3415	2.3260	2.3260
C3	2.5287	1.4957		3.7239	2.9813	2.3666	1.3300	1.3357	1.3357
F4	1.3057	2.3120	3.7239		2.1660	2.6933	4.0994	4.4980	4.4980
F5	1.3038	2.3369	2.9813	2.1660		3.5284	2.6151	3.9229	3.9229
F6	2.3011	1.3332	2.3666	2.6933	3.5284		3.5201	2.7741	2.7741
F7	2.7938	2.3415	1.3300	4.0994	2.6151	3.5201		2.1635	2.1635
F8	3.4168	2.3260	1.3357	4.4980	3.9229	2.7741	2.1635		2.1502
F9	3.4168	2.3260	1.3357	4.4980	3.9229	2.7741	2.1635	2.1502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.953	C1	C2	F6	119.604
C2	C1	F4	122.667	C2	C1	F5	125.124
C2	C3	F7	111.788	C2	C3	F8	110.346
C2	C3	F9	110.346	C3	C2	F6	113.443
F4	C1	F5	112.210	F7	C3	F8	108.511
F7	C3	F9	108.511	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.282
2	C	-0.174
3	C	0.343
4	F	-0.040
5	F	-0.041
6	F	-0.086
7	F	-0.089
8	F	-0.098
9	F	-0.098

	x	y	z	Total
	0.202	0.973	0.000	0.994
CHELPG
AIM
ESP

	x	y	z
x	5.380	0.375	0.000
y	0.375	7.064	0.000
z	0.000	0.000	4.005

<r²>	291.831
(<r²>)^1/2	17.083

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)