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	hartrees
Energy at 0K	-912.234972
Energy at 298.15K
HF Energy	-912.234972
Nuclear repulsion energy	788.383006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1311	1303	5.53
2	A₁	1217	1210	370.52
3	A₁	1109	1103	174.32
4	A₁	744	739	1.70
5	A₁	634	630	4.36
6	A₁	516	513	5.23
7	A₁	360	358	0.02
8	A₁	299	297	0.39
9	A₁	142	141	0.73
10	A₂	1164	1157	0.00
11	A₂	536	533	0.00
12	A₂	328	326	0.00
13	A₂	207	206	0.00
14	A₂	15i	15i	0.00
15	B₁	1214	1207	596.03
16	B₁	1149	1143	82.70
17	B₁	587	584	0.42
18	B₁	436	433	1.90
19	B₁	195	194	3.39
20	B₁	68	67	0.04
21	B₂	1287	1280	148.14
22	B₂	1151	1145	51.53
23	B₂	965	960	218.43
24	B₂	693	689	46.24
25	B₂	508	505	4.78
26	B₂	319	317	0.06
27	B₂	249	247	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	1.314	-0.235
C3	0.000	-1.314	-0.235
F4	1.110	0.000	1.391
F5	-1.110	0.000	1.391
F6	0.000	2.372	0.601
F7	0.000	-2.372	0.601
F8	1.098	1.378	-1.017
F9	-1.098	1.378	-1.017
F10	-1.098	-1.378	-1.017
F11	1.098	-1.378	-1.017

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5569	1.5569	1.3626	1.3626	2.3719	2.3719	2.3920	2.3920	2.3920	2.3920
C2	1.5569		2.6273	2.3666	2.3666	1.3486	3.7792	1.3494	1.3494	3.0105	3.0105
C3	1.5569	2.6273		2.3666	2.3666	3.7792	1.3486	3.0105	3.0105	1.3494	1.3494
F4	1.3626	2.3666	2.3666		2.2200	2.7353	2.7353	2.7745	3.5457	3.5457	2.7745
F5	1.3626	2.3666	2.3666	2.2200		2.7353	2.7353	3.5457	2.7745	2.7745	3.5457
F6	2.3719	1.3486	3.7792	2.7353	2.7353		4.7438	2.1932	2.1932	4.2293	4.2293
F7	2.3719	3.7792	1.3486	2.7353	2.7353	4.7438		4.2293	4.2293	2.1932	2.1932
F8	2.3920	1.3494	3.0105	2.7745	3.5457	2.1932	4.2293		2.1955	3.5241	2.7566
F9	2.3920	1.3494	3.0105	3.5457	2.7745	2.1932	4.2293	2.1955		2.7566	3.5241
F10	2.3920	3.0105	1.3494	3.5457	2.7745	4.2293	2.1932	3.5241	2.7566		2.1955
F11	2.3920	3.0105	1.3494	2.7745	3.5457	4.2293	2.1932	2.7566	3.5241	2.1955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.236	C1	C2	F8	110.578
C1	C2	F9	110.578	C1	C3	F7	109.236
C1	C3	F10	110.578	C1	C3	F11	110.578
C2	C1	C3	115.083	C2	C1	F4	108.136
C2	C1	F5	108.136	C3	C1	F4	108.136
C3	C1	F5	108.136	F4	C1	F5	109.103
F6	C2	F8	108.763	F6	C2	F9	108.763
F7	C3	F10	108.763	F7	C3	F11	108.763
F8	C2	F9	108.880	F10	C3	F11	108.880

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: PBEPBE/cc-pVDZ

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	0.133
2	C	0.415
3	C	0.415
4	F	-0.132
5	F	-0.132
6	F	-0.116
7	F	-0.116
8	F	-0.116
9	F	-0.116
10	F	-0.116
11	F	-0.116

<r²>	372.546
(<r²>)^1/2	19.301

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)