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	hartrees
Energy at 0K	-912.337286
Energy at 298.15K	-912.340715
HF Energy	-911.768635
Nuclear repulsion energy	796.173820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1409	1337	6.99
2	A₁	1310	1244	325.94
3	A₁	1181	1121	193.38
4	A₁	781	741	2.33
5	A₁	666	632	3.93
6	A₁	536	508	8.64
7	A₁	377	358	0.05
8	A₁	318	302	0.42
9	A₁	157	149	0.83
10	A₂	1255	1191	0.00
11	A₂	561	532	0.00
12	A₂	347	330	0.00
13	A₂	221	210	0.00
14	A₂	13	12	0.00
15	B₁	1301	1234	533.95
16	B₁	1243	1180	107.30
17	B₁	622	590	0.89
18	B₁	458	435	2.96
19	B₁	213	202	3.84
20	B₁	82	78	0.06
21	B₂	1402	1331	132.72
22	B₂	1242	1179	54.05
23	B₂	1027	975	227.35
24	B₂	723	686	52.36
25	B₂	529	503	7.50
26	B₂	338	320	0.03
27	B₂	266	252	3.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.301	-0.232
C3	0.000	-1.301	-0.232
F4	1.104	0.000	1.371
F5	-1.104	0.000	1.371
F6	0.000	2.346	0.601
F7	0.000	-2.346	0.601
F8	1.089	1.360	-1.007
F9	-1.089	1.360	-1.007
F10	-1.089	-1.360	-1.007
F11	1.089	-1.360	-1.007

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5388	1.5388	1.3524	1.3524	2.3464	2.3464	2.3639	2.3639	2.3639	2.3639
C2	1.5388		2.6017	2.3412	2.3412	1.3368	3.7411	1.3384	1.3384	2.9782	2.9782
C3	1.5388	2.6017		2.3412	2.3412	3.7411	1.3368	2.9782	2.9782	1.3384	1.3384
F4	1.3524	2.3412	2.3412		2.2078	2.7050	2.7050	2.7399	3.5097	3.5097	2.7399
F5	1.3524	2.3412	2.3412	2.2078		2.7050	2.7050	3.5097	2.7399	2.7399	3.5097
F6	2.3464	1.3368	3.7411	2.7050	2.7050		4.6927	2.1783	2.1783	4.1848	4.1848
F7	2.3464	3.7411	1.3368	2.7050	2.7050	4.6927		4.1848	4.1848	2.1783	2.1783
F8	2.3639	1.3384	2.9782	2.7399	3.5097	2.1783	4.1848		2.1790	3.4857	2.7207
F9	2.3639	1.3384	2.9782	3.5097	2.7399	2.1783	4.1848	2.1790		2.7207	3.4857
F10	2.3639	2.9782	1.3384	3.5097	2.7399	4.1848	2.1783	3.4857	2.7207		2.1790
F11	2.3639	2.9782	1.3384	2.7399	3.5097	4.1848	2.1783	2.7207	3.4857	2.1790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.164	C1	C2	F8	110.300
C1	C2	F9	110.300	C1	C3	F7	109.164
C1	C3	F10	110.300	C1	C3	F11	110.300
C2	C1	C3	115.421	C2	C1	F4	107.974
C2	C1	F5	107.974	C3	C1	F4	107.974
C3	C1	F5	107.974	F4	C1	F5	109.427
F6	C2	F8	109.031	F6	C2	F9	109.031
F7	C3	F10	109.031	F7	C3	F11	109.031
F8	C2	F9	108.987	F10	C3	F11	108.987

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B2PLYP/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	0.518
2	C	0.923
3	C	0.923
4	F	-0.312
5	F	-0.312
6	F	-0.291
7	F	-0.291
8	F	-0.290
9	F	-0.290
10	F	-0.290
11	F	-0.290

<r²>	365.635
(<r²>)^1/2	19.122

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)