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	hartrees
Energy at 0K	-907.966473
Energy at 298.15K
HF Energy	-907.966473
Nuclear repulsion energy	782.082016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1249	1241	63.61
2	A₁	1242	1234	175.30
3	A₁	1108	1101	142.59
4	A₁	702	697	2.92
5	A₁	614	610	3.15
6	A₁	488	485	9.74
7	A₁	344	342	0.13
8	A₁	297	295	0.54
9	A₁	142	141	1.02
10	A₂	1177	1170	0.00
11	A₂	512	509	0.00
12	A₂	308	306	0.00
13	A₂	203	202	0.00
14	A₂	26i	25i	0.00
15	B₁	1224	1216	438.77
16	B₁	1123	1116	5.71
17	B₁	568	564	1.25
18	B₁	412	409	3.49
19	B₁	195	194	4.54
20	B₁	79	78	0.01
21	B₂	1234	1226	126.33
22	B₂	1156	1148	40.80
23	B₂	950	944	163.95
24	B₂	646	642	45.69
25	B₂	480	476	8.87
26	B₂	314	312	0.10
27	B₂	242	241	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	1.287	-0.233
C3	0.000	-1.287	-0.233
F4	1.143	0.000	1.411
F5	-1.143	0.000	1.411
F6	0.000	2.383	0.607
F7	0.000	-2.383	0.607
F8	1.125	1.330	-1.032
F9	-1.125	1.330	-1.032
F10	-1.125	-1.330	-1.032
F11	1.125	-1.330	-1.032

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5364	1.5364	1.3972	1.3972	2.3829	2.3829	2.3912	2.3912	2.3912	2.3912
C2	1.5364		2.5741	2.3795	2.3795	1.3805	3.7648	1.3805	1.3805	2.9582	2.9582
C3	1.5364	2.5741		2.3795	2.3795	3.7648	1.3805	2.9582	2.9582	1.3805	1.3805
F4	1.3972	2.3795	2.3795		2.2853	2.7622	2.7622	2.7813	3.5882	3.5882	2.7813
F5	1.3972	2.3795	2.3795	2.2853		2.7622	2.7622	3.5882	2.7813	2.7813	3.5882
F6	2.3829	1.3805	3.7648	2.7622	2.7622		4.7659	2.2497	2.2497	4.2112	4.2112
F7	2.3829	3.7648	1.3805	2.7622	2.7622	4.7659		4.2112	4.2112	2.2497	2.2497
F8	2.3912	1.3805	2.9582	2.7813	3.5882	2.2497	4.2112		2.2490	3.4828	2.6592
F9	2.3912	1.3805	2.9582	3.5882	2.7813	2.2497	4.2112	2.2490		2.6592	3.4828
F10	2.3912	2.9582	1.3805	3.5882	2.7813	4.2112	2.2497	3.4828	2.6592		2.2490
F11	2.3912	2.9582	1.3805	2.7813	3.5882	4.2112	2.2497	2.6592	3.4828	2.2490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.448	C1	C2	F8	110.011
C1	C2	F9	110.011	C1	C3	F7	109.448
C1	C3	F10	110.011	C1	C3	F11	110.011
C2	C1	C3	113.799	C2	C1	F4	108.317
C2	C1	F5	108.317	C3	C1	F4	108.317
C3	C1	F5	108.317	F4	C1	F5	109.733
F6	C2	F8	109.134	F6	C2	F9	109.134
F7	C3	F10	109.134	F7	C3	F11	109.134
F8	C2	F9	109.082	F10	C3	F11	109.082

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: BLYP/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	0.309
2	C	0.732
3	C	0.732
4	F	-0.220
5	F	-0.220
6	F	-0.223
7	F	-0.223
8	F	-0.222
9	F	-0.222
10	F	-0.222
11	F	-0.222

<r²>	373.769
(<r²>)^1/2	19.333

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)