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	hartrees
Energy at 0K	-912.952735
Energy at 298.15K	-912.956025
HF Energy	-912.952735
Nuclear repulsion energy	788.285249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1291	1273	7.12
2	A₁	1191	1174	377.51
3	A₁	1104	1089	170.99
4	A₁	750	739	1.54
5	A₁	642	633	5.09
6	A₁	524	516	4.08
7	A₁	369	364	0.01
8	A₁	299	294	0.35
9	A₁	148	146	0.61
10	A₂	1142	1126	0.00
11	A₂	546	538	0.00
12	A₂	338	333	0.00
13	A₂	223	220	0.00
14	A₂	23	22	0.00
15	B₁	1193	1176	590.59
16	B₁	1136	1120	98.30
17	B₁	594	586	0.22
18	B₁	446	440	1.68
19	B₁	214	211	2.77
20	B₁	81	80	0.02
21	B₂	1256	1238	154.37
22	B₂	1128	1112	37.83
23	B₂	965	951	229.92
24	B₂	706	696	43.73
25	B₂	517	510	3.70
26	B₂	324	319	0.18
27	B₂	263	260	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.595
C2	0.000	1.329	-0.238
C3	0.000	-1.329	-0.238
F4	1.104	0.000	1.380
F5	-1.104	0.000	1.380
F6	0.000	2.371	0.609
F7	0.000	-2.371	0.609
F8	1.093	1.403	-1.014
F9	-1.093	1.403	-1.014
F10	-1.093	-1.403	-1.014
F11	1.093	-1.403	-1.014

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5678	1.5678	1.3553	1.3553	2.3710	2.3710	2.3982	2.3982	2.3982	2.3982
C2	1.5678		2.6571	2.3670	2.3670	1.3430	3.7952	1.3426	1.3426	3.0430	3.0430
C3	1.5678	2.6571		2.3670	2.3670	3.7952	1.3430	3.0430	3.0430	1.3426	1.3426
F4	1.3553	2.3670	2.3670		2.2090	2.7269	2.7269	2.7752	3.5397	3.5397	2.7752
F5	1.3553	2.3670	2.3670	2.2090		2.7269	2.7269	3.5397	2.7752	2.7752	3.5397
F6	2.3710	1.3430	3.7952	2.7269	2.7269		4.7420	2.1829	2.1829	4.2513	4.2513
F7	2.3710	3.7952	1.3430	2.7269	2.7269	4.7420		4.2513	4.2513	2.1829	2.1829
F8	2.3982	1.3426	3.0430	2.7752	3.5397	2.1829	4.2513		2.1856	3.5572	2.8065
F9	2.3982	1.3426	3.0430	3.5397	2.7752	2.1829	4.2513	2.1856		2.8065	3.5572
F10	2.3982	3.0430	1.3426	3.5397	2.7752	4.2513	2.1829	3.5572	2.8065		2.1856
F11	2.3982	3.0430	1.3426	2.7752	3.5397	4.2513	2.1829	2.8065	3.5572	2.1856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.862	C1	C2	F8	112.529
C1	C2	F9	112.529	C1	C3	F7	108.862
C1	C3	F10	112.529	C1	C3	F11	112.529
C2	C1	C3	119.127	C2	C1	F4	106.971
C2	C1	F5	106.971	C3	C1	F4	106.971
C3	C1	F5	106.971	F4	C1	F5	109.632
F6	C2	F8	107.245	F6	C2	F9	107.245
F7	C3	F10	107.245	F7	C3	F11	107.245
F8	C2	F9	108.167	F10	C3	F11	108.167

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B97D3/cc-pVTZ

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	0.212
2	C	0.434
3	C	0.434
4	F	-0.147
5	F	-0.147
6	F	-0.129
7	F	-0.129
8	F	-0.132
9	F	-0.132
10	F	-0.132
11	F	-0.132

<r²>	374.597
(<r²>)^1/2	19.355

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)