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	hartrees
Energy at 0K	-913.425939
Energy at 298.15K	-913.429381
HF Energy	-913.425939
Nuclear repulsion energy	792.700252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1336	1293	7.17
2	A₁	1233	1192	366.68
3	A₁	1142	1105	180.26
4	A₁	773	748	1.83
5	A₁	659	638	5.33
6	A₁	536	519	5.93
7	A₁	377	365	0.01
8	A₁	306	296	0.40
9	A₁	145	140	0.63
10	A₂	1184	1146	0.00
11	A₂	559	541	0.00
12	A₂	346	334	0.00
13	A₂	225	218	0.00
14	A₂	28	27	0.00
15	B₁	1233	1193	577.74
16	B₁	1183	1144	107.13
17	B₁	612	592	0.45
18	B₁	456	441	2.35
19	B₁	213	206	2.85
20	B₁	79	76	0.02
21	B₂	1306	1264	146.21
22	B₂	1172	1133	44.52
23	B₂	997	965	229.56
24	B₂	724	700	50.90
25	B₂	529	512	5.31
26	B₂	331	320	0.09
27	B₂	267	259	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.328	-0.239
C3	0.000	-1.328	-0.239
F4	1.096	0.000	1.371
F5	-1.096	0.000	1.371
F6	0.000	2.357	0.607
F7	0.000	-2.357	0.607
F8	1.085	1.407	-1.008
F9	-1.085	1.407	-1.008
F10	-1.085	-1.407	-1.008
F11	1.085	-1.407	-1.008

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5655	1.5655	1.3461	1.3461	2.3571	2.3571	2.3897	2.3897	2.3897	2.3897
C2	1.5655		2.6566	2.3575	2.3575	1.3316	3.7810	1.3328	1.3328	3.0414	3.0414
C3	1.5655	2.6566		2.3575	2.3575	3.7810	1.3316	3.0414	3.0414	1.3328	1.3328
F4	1.3461	2.3575	2.3575		2.1921	2.7095	2.7095	2.7641	3.5212	3.5212	2.7641
F5	1.3461	2.3575	2.3575	2.1921		2.7095	2.7095	3.5212	2.7641	2.7641	3.5212
F6	2.3571	1.3316	3.7810	2.7095	2.7095		4.7140	2.1654	2.1654	4.2369	4.2369
F7	2.3571	3.7810	1.3316	2.7095	2.7095	4.7140		4.2369	4.2369	2.1654	2.1654
F8	2.3897	1.3328	3.0414	2.7641	3.5212	2.1654	4.2369		2.1710	3.5537	2.8134
F9	2.3897	1.3328	3.0414	3.5212	2.7641	2.1654	4.2369	2.1710		2.8134	3.5537
F10	2.3897	3.0414	1.3328	3.5212	2.7641	4.2369	2.1654	3.5537	2.8134		2.1710
F11	2.3897	3.0414	1.3328	2.7641	3.5212	4.2369	2.1654	2.8134	3.5537	2.1710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.627	C1	C2	F8	110.820
C1	C2	F9	110.820	C1	C3	F7	108.627
C1	C3	F10	110.820	C1	C3	F11	110.820
C2	C1	C3	116.087	C2	C1	F4	107.893
C2	C1	F5	107.893	C3	C1	F4	107.893
C3	C1	F5	107.893	F4	C1	F5	109.028
F6	C2	F8	108.726	F6	C2	F9	108.726
F7	C3	F10	108.726	F7	C3	F11	108.726
F8	C2	F9	109.069	F10	C3	F11	109.069

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYPultrafine/aug-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	0.941
2	C	1.038
3	C	1.038
4	F	-0.432
5	F	-0.432
6	F	-0.352
7	F	-0.352
8	F	-0.362
9	F	-0.362
10	F	-0.362
11	F	-0.362

<r²>	371.818
(<r²>)^1/2	19.283

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)