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	hartrees
Energy at 0K	-709.274871
Energy at 298.15K
HF Energy	-709.274871
Nuclear repulsion energy	507.056722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1890	1890	124.96
2	A'	1420	1420	223.41
3	A'	1376	1376	157.70
4	A'	1286	1286	108.69
5	A'	1251	1251	107.82
6	A'	1054	1054	210.56
7	A'	748	748	13.47
8	A'	644	644	17.27
9	A'	594	594	1.80
10	A'	498	498	5.49
11	A'	365	365	2.83
12	A'	356	356	0.21
13	A'	251	251	0.94
14	A'	193	193	2.50
15	A"	1252	1252	256.99
16	A"	715	715	7.18
17	A"	577	577	0.10
18	A"	460	460	5.28
19	A"	250	250	1.59
20	A"	133	133	0.37
21	A"	5i	5i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	0.989	0.000
C2	-0.245	0.493	0.000
C3	-0.576	-0.951	0.000
F4	1.216	2.308	0.000
F5	2.107	0.280	0.000
F6	-1.324	1.325	0.000
F7	0.545	-1.720	0.000
F8	-1.324	-1.274	1.097
F9	-1.324	-1.274	-1.097

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3191	2.4859	1.3397	1.3336	2.3264	2.7438	3.4093	3.4093
C2	1.3191		1.4822	2.3294	2.3615	1.3630	2.3505	2.3433	2.3433
C3	2.4859	1.4822		3.7192	2.9523	2.3964	1.3598	1.3664	1.3664
F4	1.3397	2.3294	3.7192		2.2143	2.7242	4.0833	4.5258	4.5258
F5	1.3336	2.3615	2.9523	2.2143		3.5871	2.5379	3.9234	3.9234
F6	2.3264	1.3630	2.3964	2.7242	3.5871		3.5737	2.8207	2.8207
F7	2.7438	2.3505	1.3598	4.0833	2.5379	3.5737		2.2135	2.2135
F8	3.4093	2.3433	1.3664	4.5258	3.9234	2.8207	2.2135		2.1938
F9	3.4093	2.3433	1.3664	4.5258	3.9234	2.8207	2.2135	2.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.999	C1	C2	F6	120.306
C2	C1	F4	122.352	C2	C1	F5	125.801
C2	C3	F7	111.521	C2	C3	F8	110.627
C2	C3	F9	110.627	C3	C2	F6	114.695
F4	C1	F5	111.847	F7	C3	F8	108.566
F7	C3	F9	108.566	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: wB97X-D/3-21G

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	0.641
2	C	0.099
3	C	0.860
4	F	-0.256
5	F	-0.250
6	F	-0.259
7	F	-0.278
8	F	-0.278
9	F	-0.278

	x	y	z	Total
	0.828	0.576	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	5.437	0.684	0.000
y	0.684	4.264	0.000
z	0.000	0.000	2.414

<r²>	295.521
(<r²>)^1/2	17.191

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)