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	hartrees
Energy at 0K	-912.622040
Energy at 298.15K	-912.625607
HF Energy	-912.622040
Nuclear repulsion energy	798.135777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1386	1332	6.43
2	A₁	1281	1232	386.80
3	A₁	1175	1129	167.42
4	A₁	793	762	2.11
5	A₁	673	646	4.77
6	A₁	546	525	6.98
7	A₁	384	369	0.02
8	A₁	313	301	0.44
9	A₁	147	142	0.68
10	A₂	1235	1187	0.00
11	A₂	570	548	0.00
12	A₂	352	338	0.00
13	A₂	226	217	0.00
14	A₂	26	25	0.00
15	B₁	1284	1234	605.53
16	B₁	1231	1183	86.11
17	B₁	625	601	0.74
18	B₁	464	446	2.58
19	B₁	214	205	3.18
20	B₁	81	78	0.02
21	B₂	1355	1302	151.09
22	B₂	1221	1173	51.12
23	B₂	1024	984	219.00
24	B₂	739	710	52.92
25	B₂	539	518	5.58
26	B₂	337	324	0.09
27	B₂	269	258	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.312	-0.236
C3	0.000	-1.312	-0.236
F4	1.092	0.000	1.363
F5	-1.092	0.000	1.363
F6	0.000	2.339	0.603
F7	0.000	-2.339	0.603
F8	1.080	1.384	-1.002
F9	-1.080	1.384	-1.002
F10	-1.080	-1.384	-1.002
F11	1.080	-1.384	-1.002

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5488	1.5488	1.3390	1.3390	2.3393	2.3393	2.3688	2.3688	2.3688	2.3688
C2	1.5488		2.6234	2.3384	2.3384	1.3267	3.7461	1.3265	1.3265	3.0039	3.0039
C3	1.5488	2.6234		2.3384	2.3384	3.7461	1.3267	3.0039	3.0039	1.3265	1.3265
F4	1.3390	2.3384	2.3384		2.1838	2.6909	2.6909	2.7402	3.4968	3.4968	2.7402
F5	1.3390	2.3384	2.3384	2.1838		2.6909	2.6909	3.4968	2.7402	2.7402	3.4968
F6	2.3393	1.3267	3.7461	2.6909	2.6909		4.6784	2.1578	2.1578	4.1964	4.1964
F7	2.3393	3.7461	1.3267	2.6909	2.6909	4.6784		4.1964	4.1964	2.1578	2.1578
F8	2.3688	1.3265	3.0039	2.7402	3.4968	2.1578	4.1964		2.1607	3.5122	2.7688
F9	2.3688	1.3265	3.0039	3.4968	2.7402	2.1578	4.1964	2.1607		2.7688	3.5122
F10	2.3688	3.0039	1.3265	3.4968	2.7402	4.1964	2.1578	3.5122	2.7688		2.1607
F11	2.3688	3.0039	1.3265	2.7402	3.4968	4.1964	2.1578	2.7688	3.5122	2.1607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.640	C1	C2	F8	110.706
C1	C2	F9	110.706	C1	C3	F7	108.640
C1	C3	F10	110.706	C1	C3	F11	110.706
C2	C1	C3	115.754	C2	C1	F4	107.925
C2	C1	F5	107.925	C3	C1	F4	107.925
C3	C1	F5	107.925	F4	C1	F5	109.267
F6	C2	F8	108.837	F6	C2	F9	108.837
F7	C3	F10	108.837	F7	C3	F11	108.837
F8	C2	F9	109.070	F10	C3	F11	109.070

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: HSEh1PBE/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	0.199
2	C	0.450
3	C	0.450
4	F	-0.147
5	F	-0.147
6	F	-0.131
7	F	-0.131
8	F	-0.135
9	F	-0.135
10	F	-0.135
11	F	-0.135

<r²>	366.177
(<r²>)^1/2	19.136

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)