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	hartrees
Energy at 0K	-907.210756
Energy at 298.15K
HF Energy	-907.210756
Nuclear repulsion energy	785.796058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1278	1218	13.85
2	A₁	1271	1211	235.02
3	A₁	1128	1075	136.90
4	A₁	715	681	3.16
5	A₁	622	593	3.18
6	A₁	493	470	10.36
7	A₁	346	330	0.11
8	A₁	301	287	0.54
9	A₁	145	138	1.00
10	A₂	1207	1150	0.00
11	A₂	516	492	0.00
12	A₂	309	295	0.00
13	A₂	201	191	0.00
14	A₂	27i	25i	0.00
15	B₁	1255	1197	447.40
16	B₁	1151	1097	4.01
17	B₁	574	547	1.44
18	B₁	415	396	3.52
19	B₁	195	186	4.38
20	B₁	81	77	0.01
21	B₂	1264	1205	125.38
22	B₂	1184	1129	47.24
23	B₂	966	921	160.03
24	B₂	654	624	47.58
25	B₂	484	461	9.28
26	B₂	317	302	0.06
27	B₂	240	229	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	1.280	-0.232
C3	0.000	-1.280	-0.232
F4	1.138	0.000	1.406
F5	-1.138	0.000	1.406
F6	0.000	2.373	0.601
F7	0.000	-2.373	0.601
F8	1.120	1.319	-1.028
F9	-1.120	1.319	-1.028
F10	-1.120	-1.319	-1.028
F11	1.120	-1.319	-1.028

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5302	1.5302	1.3904	1.3904	2.3734	2.3734	2.3802	2.3802	2.3802	2.3802
C2	1.5302		2.5600	2.3696	2.3696	1.3745	3.7471	1.3742	1.3742	2.9400	2.9400
C3	1.5302	2.5600		2.3696	2.3696	3.7471	1.3745	2.9400	2.9400	1.3742	1.3742
F4	1.3904	2.3696	2.3696		2.2755	2.7523	2.7523	2.7683	3.5719	3.5719	2.7683
F5	1.3904	2.3696	2.3696	2.2755		2.7523	2.7523	3.5719	2.7683	2.7683	3.5719
F6	2.3734	1.3745	3.7471	2.7523	2.7523		4.7467	2.2399	2.2399	4.1884	4.1884
F7	2.3734	3.7471	1.3745	2.7523	2.7523	4.7467		4.1884	4.1884	2.2399	2.2399
F8	2.3802	1.3742	2.9400	2.7683	3.5719	2.2399	4.1884		2.2392	3.4608	2.6387
F9	2.3802	1.3742	2.9400	3.5719	2.7683	2.2399	4.1884	2.2392		2.6387	3.4608
F10	2.3802	2.9400	1.3742	3.5719	2.7683	4.1884	2.2399	3.4608	2.6387		2.2392
F11	2.3802	2.9400	1.3742	2.7683	3.5719	4.1884	2.2399	2.6387	3.4608	2.2392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.476	C1	C2	F8	109.957
C1	C2	F9	109.957	C1	C3	F7	109.476
C1	C3	F10	109.957	C1	C3	F11	109.957
C2	C1	C3	113.545	C2	C1	F4	108.361
C2	C1	F5	108.361	C3	C1	F4	108.361
C3	C1	F5	108.361	F4	C1	F5	109.820
F6	C2	F8	109.154	F6	C2	F9	109.154
F7	C3	F10	109.154	F7	C3	F11	109.154
F8	C2	F9	109.122	F10	C3	F11	109.122

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: PBEPBE/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	0.290
2	C	0.737
3	C	0.737
4	F	-0.218
5	F	-0.218
6	F	-0.222
7	F	-0.222
8	F	-0.221
9	F	-0.221
10	F	-0.221
11	F	-0.221

<r²>	370.463
(<r²>)^1/2	19.247

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)