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	hartrees
Energy at 0K	-912.991078
Energy at 298.15K	-912.994211
HF Energy	-912.991078
Nuclear repulsion energy	788.222604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1284	1277	4.23
2	A₁	1195	1188	302.11
3	A₁	1106	1100	153.25
4	A₁	742	738	1.44
5	A₁	635	632	4.32
6	A₁	518	515	4.65
7	A₁	362	360	0.02
8	A₁	299	297	0.34
9	A₁	155	154	0.61
10	A₂	1144	1138	0.00
11	A₂	538	535	0.00
12	A₂	330	329	0.00
13	A₂	211	210	0.00
14	A₂	12	12	0.00
15	B₁	1191	1185	508.74
16	B₁	1132	1126	57.13
17	B₁	588	585	0.28
18	B₁	440	437	1.50
19	B₁	204	203	2.75
20	B₁	78	77	0.05
21	B₂	1258	1251	130.50
22	B₂	1130	1124	37.84
23	B₂	962	957	196.88
24	B₂	693	690	44.19
25	B₂	510	507	4.22
26	B₂	319	317	0.10
27	B₂	253	251	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
C2	0.000	1.321	-0.237
C3	0.000	-1.321	-0.237
F4	1.109	0.000	1.389
F5	-1.109	0.000	1.389
F6	0.000	2.374	0.602
F7	0.000	-2.374	0.602
F8	1.097	1.380	-1.017
F9	-1.097	1.380	-1.017
F10	-1.097	-1.380	-1.017
F11	1.097	-1.380	-1.017

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5649	1.5649	1.3595	1.3595	2.3737	2.3737	2.3941	2.3941	2.3941	2.3941
C2	1.5649		2.6410	2.3700	2.3700	1.3463	3.7882	1.3475	1.3475	3.0175	3.0175
C3	1.5649	2.6410		2.3700	2.3700	3.7882	1.3463	3.0175	3.0175	1.3475	1.3475
F4	1.3595	2.3700	2.3700		2.2187	2.7359	2.7359	2.7733	3.5440	3.5440	2.7733
F5	1.3595	2.3700	2.3700	2.2187		2.7359	2.7359	3.5440	2.7733	2.7733	3.5440
F6	2.3737	1.3463	3.7882	2.7359	2.7359		4.7475	2.1933	2.1933	4.2325	4.2325
F7	2.3737	3.7882	1.3463	2.7359	2.7359	4.7475		4.2325	4.2325	2.1933	2.1933
F8	2.3941	1.3475	3.0175	2.7733	3.5440	2.1933	4.2325		2.1945	3.5262	2.7601
F9	2.3941	1.3475	3.0175	3.5440	2.7733	2.1933	4.2325	2.1945		2.7601	3.5262
F10	2.3941	3.0175	1.3475	3.5440	2.7733	4.2325	2.1933	3.5262	2.7601		2.1945
F11	2.3941	3.0175	1.3475	2.7733	3.5440	4.2325	2.1933	2.7601	3.5262	2.1945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.021	C1	C2	F8	110.357
C1	C2	F9	110.357	C1	C3	F7	109.021
C1	C3	F10	110.357	C1	C3	F11	110.357
C2	C1	C3	115.091	C2	C1	F4	108.071
C2	C1	F5	108.071	C3	C1	F4	108.071
C3	C1	F5	108.071	F4	C1	F5	109.376
F6	C2	F8	109.021	F6	C2	F9	109.021
F7	C3	F10	109.021	F7	C3	F11	109.021
F8	C2	F9	109.036	F10	C3	F11	109.036

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.025
2	C	0.107
3	C	0.107
4	F	-0.037
5	F	-0.037
6	F	-0.019
7	F	-0.019
8	F	-0.020
9	F	-0.020
10	F	-0.020
11	F	-0.020

<r²>	372.600
(<r²>)^1/2	19.303

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)