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	hartrees
Energy at 0K	-912.474882
Energy at 298.15K	-912.478012
HF Energy	-912.474882
Nuclear repulsion energy	782.423575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1323	1267	13.57
2	A₁	1266	1212	265.28
3	A₁	1138	1090	173.01
4	A₁	734	703	2.92
5	A₁	634	607	4.65
6	A₁	502	480	14.78
7	A₁	357	342	0.05
8	A₁	307	294	0.66
9	A₁	146	140	1.30
10	A₂	1207	1156	0.00
11	A₂	530	508	0.00
12	A₂	330	316	0.00
13	A₂	217	207	0.00
14	A₂	9	8	0.00
15	B₁	1249	1197	466.56
16	B₁	1191	1141	63.08
17	B₁	595	570	1.40
18	B₁	430	412	6.11
19	B₁	205	196	5.89
20	B₁	77	74	0.03
21	B₂	1336	1279	112.33
22	B₂	1192	1142	44.96
23	B₂	988	946	209.25
24	B₂	675	647	61.23
25	B₂	496	475	11.40
26	B₂	328	314	0.04
27	B₂	260	249	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.577
C2	0.000	1.307	-0.229
C3	0.000	-1.307	-0.229
F4	1.130	0.000	1.382
F5	-1.130	0.000	1.382
F6	0.000	2.375	0.631
F7	0.000	-2.375	0.631
F8	1.117	1.382	-1.026
F9	-1.117	1.382	-1.026
F10	-1.117	-1.382	-1.026
F11	1.117	-1.382	-1.026

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5355	1.5355	1.3875	1.3875	2.3757	2.3757	2.3927	2.3927	2.3927	2.3927
C2	1.5355		2.6138	2.3624	2.3624	1.3718	3.7812	1.3740	1.3740	3.0182	3.0182
C3	1.5355	2.6138		2.3624	2.3624	3.7812	1.3718	3.0182	3.0182	1.3740	1.3740
F4	1.3875	2.3624	2.3624		2.2601	2.7352	2.7352	2.7760	3.5714	3.5714	2.7760
F5	1.3875	2.3624	2.3624	2.2601		2.7352	2.7352	3.5714	2.7760	2.7760	3.5714
F6	2.3757	1.3718	3.7812	2.7352	2.7352		4.7502	2.2319	2.2319	4.2551	4.2551
F7	2.3757	3.7812	1.3718	2.7352	2.7352	4.7502		4.2551	4.2551	2.2319	2.2319
F8	2.3927	1.3740	3.0182	2.7760	3.5714	2.2319	4.2551		2.2340	3.5531	2.7630
F9	2.3927	1.3740	3.0182	3.5714	2.7760	2.2319	4.2551	2.2340		2.7630	3.5531
F10	2.3927	3.0182	1.3740	3.5714	2.7760	4.2551	2.2319	3.5531	2.7630		2.2340
F11	2.3927	3.0182	1.3740	2.7760	3.5714	4.2551	2.2319	2.7630	3.5531	2.2340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.475	C1	C2	F8	110.523
C1	C2	F9	110.523	C1	C3	F7	109.475
C1	C3	F10	110.523	C1	C3	F11	110.523
C2	C1	C3	116.667	C2	C1	F4	107.734
C2	C1	F5	107.734	C3	C1	F4	107.734
C3	C1	F5	107.734	F4	C1	F5	109.070
F6	C2	F8	108.753	F6	C2	F9	108.753
F7	C3	F10	108.753	F7	C3	F11	108.753
F8	C2	F9	108.771	F10	C3	F11	108.771

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3PW91/6-31G

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	0.411
2	C	0.790
3	C	0.790
4	F	-0.257
5	F	-0.257
6	F	-0.245
7	F	-0.245
8	F	-0.247
9	F	-0.247
10	F	-0.247
11	F	-0.247

<r²>	377.634
(<r²>)^1/2	19.433

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)