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	hartrees
Energy at 0K	-912.763909
Energy at 298.15K
HF Energy	-912.763909
Nuclear repulsion energy	795.486561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1383	1335	7.21
2	A₁	1284	1239	397.46
3	A₁	1161	1121	191.41
4	A₁	778	751	2.35
5	A₁	662	639	4.33
6	A₁	539	520	7.58
7	A₁	375	362	0.03
8	A₁	311	300	0.48
9	A₁	144	139	0.86
10	A₂	1234	1191	0.00
11	A₂	561	541	0.00
12	A₂	344	332	0.00
13	A₂	217	209	0.00
14	A₂	13i	13i	0.00
15	B₁	1283	1238	625.08
16	B₁	1220	1177	102.92
17	B₁	615	593	0.92
18	B₁	455	440	2.72
19	B₁	202	195	3.97
20	B₁	72	69	0.04
21	B₂	1358	1310	160.64
22	B₂	1220	1177	56.73
23	B₂	1010	974	233.32
24	B₂	725	700	53.64
25	B₂	531	513	6.36
26	B₂	332	320	0.05
27	B₂	260	251	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.593
C2	0.000	1.308	-0.234
C3	0.000	-1.308	-0.234
F4	1.098	0.000	1.374
F5	-1.098	0.000	1.374
F6	0.000	2.350	0.599
F7	0.000	-2.350	0.599
F8	1.086	1.377	-1.007
F9	-1.086	1.377	-1.007
F10	-1.086	-1.377	-1.007
F11	1.086	-1.377	-1.007

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5480	1.5480	1.3476	1.3476	2.3499	2.3499	2.3732	2.3732	2.3732	2.3732
C2	1.5480		2.6169	2.3462	2.3462	1.3336	3.7520	1.3341	1.3341	2.9975	2.9975
C3	1.5480	2.6169		2.3462	2.3462	3.7520	1.3336	2.9975	2.9975	1.3341	1.3341
F4	1.3476	2.3462	2.3462		2.1962	2.7071	2.7071	2.7501	3.5116	3.5116	2.7501
F5	1.3476	2.3462	2.3462	2.1962		2.7071	2.7071	3.5116	2.7501	2.7501	3.5116
F6	2.3499	1.3336	3.7520	2.7071	2.7071		4.6997	2.1687	2.1687	4.2003	4.2003
F7	2.3499	3.7520	1.3336	2.7071	2.7071	4.6997		4.2003	4.2003	2.1687	2.1687
F8	2.3732	1.3341	2.9975	2.7501	3.5116	2.1687	4.2003		2.1712	3.5063	2.7532
F9	2.3732	1.3341	2.9975	3.5116	2.7501	2.1687	4.2003	2.1712		2.7532	3.5063
F10	2.3732	2.9975	1.3341	3.5116	2.7501	4.2003	2.1687	3.5063	2.7532		2.1712
F11	2.3732	2.9975	1.3341	2.7501	3.5116	4.2003	2.1687	2.7532	3.5063	2.1712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.043	C1	C2	F8	110.644
C1	C2	F9	110.644	C1	C3	F7	109.043
C1	C3	F10	110.644	C1	C3	F11	110.644
C2	C1	C3	115.402	C2	C1	F4	108.043
C2	C1	F5	108.043	C3	C1	F4	108.043
C3	C1	F5	108.043	F4	C1	F5	109.146
F6	C2	F8	108.772	F6	C2	F9	108.772
F7	C3	F10	108.772	F7	C3	F11	108.772
F8	C2	F9	108.923	F10	C3	F11	108.923

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3PW91/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	0.176
2	C	0.507
3	C	0.507
4	F	-0.161
5	F	-0.161
6	F	-0.145
7	F	-0.145
8	F	-0.144
9	F	-0.144
10	F	-0.144
11	F	-0.144

<r²>	367.358
(<r²>)^1/2	19.167

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)