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	hartrees
Energy at 0K	-909.526926
Energy at 298.15K	-909.531054
HF Energy	-909.526926
Nuclear repulsion energy	807.180510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1533	1390	13.29
2	A₁	1431	1297	416.42
3	A₁	1279	1159	239.13
4	A₁	861	781	3.65
5	A₁	733	665	4.40
6	A₁	599	543	11.88
7	A₁	420	380	0.08
8	A₁	339	307	0.61
9	A₁	159	144	0.95
10	A₂	1385	1256	0.00
11	A₂	625	567	0.00
12	A₂	388	351	0.00
13	A₂	248	225	0.00
14	A₂	33	30	0.00
15	B₁	1430	1296	603.66
16	B₁	1374	1245	192.97
17	B₁	684	620	1.94
18	B₁	509	462	4.22
19	B₁	233	211	4.47
20	B₁	90	81	0.02
21	B₂	1504	1363	183.89
22	B₂	1368	1240	52.79
23	B₂	1112	1008	279.97
24	B₂	806	731	68.53
25	B₂	591	535	9.22
26	B₂	366	332	0.05
27	B₂	295	268	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.555
C2	0.000	1.304	-0.226
C3	0.000	-1.304	-0.226
F4	1.098	0.000	1.325
F5	-1.098	0.000	1.325
F6	0.000	2.324	0.626
F7	0.000	-2.324	0.626
F8	1.071	1.427	-0.993
F9	-1.071	1.427	-0.993
F10	-1.071	-1.427	-0.993
F11	1.071	-1.427	-0.993

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5203	1.5203	1.3410	1.3410	2.3255	2.3255	2.3619	2.3619	2.3619	2.3619
C2	1.5203		2.6084	2.3048	2.3048	1.3295	3.7274	1.3227	1.3227	3.0321	3.0321
C3	1.5203	2.6084		2.3048	2.3048	3.7274	1.3295	3.0321	3.0321	1.3227	1.3227
F4	1.3410	2.3048	2.3048		2.1963	2.6640	2.6640	2.7215	3.4801	3.4801	2.7215
F5	1.3410	2.3048	2.3048	2.1963		2.6640	2.6640	3.4801	2.7215	2.7215	3.4801
F6	2.3255	1.3295	3.7274	2.6640	2.6640		4.6488	2.1384	2.1384	4.2238	4.2238
F7	2.3255	3.7274	1.3295	2.6640	2.6640	4.6488		4.2238	4.2238	2.1384	2.1384
F8	2.3619	1.3227	3.0321	2.7215	3.4801	2.1384	4.2238		2.1420	3.5684	2.8540
F9	2.3619	1.3227	3.0321	3.4801	2.7215	2.1384	4.2238	2.1420		2.8540	3.5684
F10	2.3619	3.0321	1.3227	3.4801	2.7215	4.2238	2.1384	3.5684	2.8540		2.1420
F11	2.3619	3.0321	1.3227	2.7215	3.4801	4.2238	2.1384	2.8540	3.5684	2.1420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.197	C1	C2	F8	112.172
C1	C2	F9	112.172	C1	C3	F7	109.197
C1	C3	F10	112.172	C1	C3	F11	112.172
C2	C1	C3	118.154	C2	C1	F4	107.153
C2	C1	F5	107.153	C3	C1	F4	107.153
C3	C1	F5	107.153	F4	C1	F5	109.953
F6	C2	F8	107.473	F6	C2	F9	107.473
F7	C3	F10	107.473	F7	C3	F11	107.473
F8	C2	F9	108.141	F10	C3	F11	108.141

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: HF/Def2TZVPP

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	0.488
2	C	0.635
3	C	0.635
4	F	-0.224
5	F	-0.224
6	F	-0.216
7	F	-0.216
8	F	-0.219
9	F	-0.219
10	F	-0.219
11	F	-0.219

<r²>	360.639
(<r²>)^1/2	18.990

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)