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	hartrees
Energy at 0K	-712.943031
Energy at 298.15K
HF Energy	-712.943031
Nuclear repulsion energy	505.920069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1786	1751	141.44
2	A'	1362	1336	230.56
3	A'	1306	1280	187.68
4	A'	1193	1169	93.90
5	A'	1181	1158	209.43
6	A'	1011	991	280.56
7	A'	739	725	9.08
8	A'	633	620	11.95
9	A'	579	567	0.15
10	A'	491	481	2.48
11	A'	357	350	0.35
12	A'	350	344	0.90
13	A'	249	244	0.73
14	A'	168	165	1.28
15	A"	1142	1120	280.11
16	A"	605	593	0.51
17	A"	521	511	1.35
18	A"	443	434	1.91
19	A"	230	226	0.58
20	A"	113	111	0.21
21	A"	8	8	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.431	0.000
C2	-0.504	0.177	0.000
C3	0.282	-1.104	0.000
F4	-0.817	2.493	0.000
F5	1.258	1.756	0.000
F6	-1.842	-0.011	0.000
F7	1.614	-0.876	0.000
F8	-0.025	-1.849	1.092
F9	-0.025	-1.849	-1.092

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3423	2.5534	1.3252	1.3229	2.3200	2.8296	3.4575	3.4575
C2	1.3423		1.5031	2.3371	2.3657	1.3510	2.3657	2.3518	2.3518
C3	2.5534	1.5031		3.7614	3.0217	2.3886	1.3517	1.3575	1.3575
F4	1.3252	2.3371	3.7614		2.2016	2.7063	4.1545	4.5477	4.5477
F5	1.3229	2.3657	3.0217	2.2016		3.5680	2.6556	3.9795	3.9795
F6	2.3200	1.3510	2.3886	2.7063	3.5680		3.5627	2.8064	2.8064
F7	2.8296	2.3657	1.3517	4.1545	2.6556	3.5627		2.1971	2.1971
F8	3.4575	2.3518	1.3575	4.5477	3.9795	2.8064	2.1971		2.1846
F9	3.4575	2.3518	1.3575	4.5477	3.9795	2.8064	2.1971	2.1846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.536	C1	C2	F6	118.945
C2	C1	F4	122.365	C2	C1	F5	125.149
C2	C3	F7	111.811	C2	C3	F8	110.486
C2	C3	F9	110.486	C3	C2	F6	113.519
F4	C1	F5	112.485	F7	C3	F8	108.379
F7	C3	F9	108.379	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B97D3/6-31G*

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	0.498
2	C	0.122
3	C	0.778
4	F	-0.207
5	F	-0.202
6	F	-0.255
7	F	-0.244
8	F	-0.245
9	F	-0.245

	x	y	z	Total
	0.204	0.987	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	5.142	0.401	0.000
y	0.401	6.931	0.000
z	0.000	0.000	3.567

<r²>	298.073
(<r²>)^1/2	17.265

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)