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	hartrees
Energy at 0K	-913.093853
Energy at 298.15K	-913.097181
HF Energy	-913.093853
Nuclear repulsion energy	790.393773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1346	1297	8.25
2	A₁	1245	1201	377.28
3	A₁	1141	1100	191.84
4	A₁	766	739	1.96
5	A₁	653	629	5.37
6	A₁	528	509	7.22
7	A₁	372	359	0.01
8	A₁	306	295	0.42
9	A₁	147	142	0.73
10	A₂	1194	1152	0.00
11	A₂	551	531	0.00
12	A₂	342	329	0.00
13	A₂	223	215	0.00
14	A₂	18	18	0.00
15	B₁	1243	1198	594.98
16	B₁	1190	1148	117.20
17	B₁	606	585	0.58
18	B₁	449	433	2.82
19	B₁	212	204	3.26
20	B₁	76	73	0.03
21	B₂	1324	1276	144.87
22	B₂	1182	1140	52.99
23	B₂	995	959	234.98
24	B₂	714	689	53.51
25	B₂	522	503	6.29
26	B₂	330	318	0.06
27	B₂	266	256	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.323	-0.236
C3	0.000	-1.323	-0.236
F4	1.103	0.000	1.375
F5	-1.103	0.000	1.375
F6	0.000	2.363	0.610
F7	0.000	-2.363	0.610
F8	1.091	1.397	-1.012
F9	-1.091	1.397	-1.012
F10	-1.091	-1.397	-1.012
F11	1.091	-1.397	-1.012

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5591	1.5591	1.3540	1.3540	2.3631	2.3631	2.3891	2.3891	2.3891	2.3891
C2	1.5591		2.6458	2.3581	2.3581	1.3404	3.7816	1.3412	1.3412	3.0319	3.0319
C3	1.5591	2.6458		2.3581	2.3581	3.7816	1.3404	3.0319	3.0319	1.3412	1.3412
F4	1.3540	2.3581	2.3581		2.2052	2.7177	2.7177	2.7662	3.5305	3.5305	2.7662
F5	1.3540	2.3581	2.3581	2.2052		2.7177	2.7177	3.5305	2.7662	2.7662	3.5305
F6	2.3631	1.3404	3.7816	2.7177	2.7177		4.7261	2.1803	2.1803	4.2380	4.2380
F7	2.3631	3.7816	1.3404	2.7177	2.7177	4.7261		4.2380	4.2380	2.1803	2.1803
F8	2.3891	1.3412	3.0319	2.7662	3.5305	2.1803	4.2380		2.1824	3.5456	2.7944
F9	2.3891	1.3412	3.0319	3.5305	2.7662	2.1803	4.2380	2.1824		2.7944	3.5456
F10	2.3891	3.0319	1.3412	3.5305	2.7662	4.2380	2.1803	3.5456	2.7944		2.1824
F11	2.3891	3.0319	1.3412	2.7662	3.5305	4.2380	2.1803	2.7944	3.5456	2.1824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.943	C1	C2	F8	110.694
C1	C2	F9	110.694	C1	C3	F7	108.943
C1	C3	F10	110.694	C1	C3	F11	110.694
C2	C1	C3	116.093	C2	C1	F4	107.888
C2	C1	F5	107.888	C3	C1	F4	107.888
C3	C1	F5	107.888	F4	C1	F5	109.046
F6	C2	F8	108.789	F6	C2	F9	108.789
F7	C3	F10	108.789	F7	C3	F11	108.789
F8	C2	F9	108.889	F10	C3	F11	108.889

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/6-31+G**

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	0.246
2	C	0.980
3	C	0.980
4	F	-0.263
5	F	-0.263
6	F	-0.290
7	F	-0.290
8	F	-0.275
9	F	-0.275
10	F	-0.275
11	F	-0.275

<r²>	373.652
(<r²>)^1/2	19.330

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)