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	hartrees
Energy at 0K	-899.984010
Energy at 298.15K	-899.985659
HF Energy	-899.984010
Nuclear repulsion energy	755.179454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1329	1186	98.77
2	A₁	1218	1087	34.08
3	A₁	1120	1000	81.60
4	A₁	723	645	3.02
5	A₁	595	531	6.42
6	A₁	474	423	8.11
7	A₁	318	284	0.00
8	A₁	254	227	0.24
9	A₁	102	91	0.29
10	A₂	1291	1152	0.00
11	A₂	490	438	0.00
12	A₂	292	261	0.00
13	A₂	163	146	0.00
14	A₂	8	7	0.00
15	B₁	1339	1195	27.84
16	B₁	1283	1145	224.05
17	B₁	547	488	1.43
18	B₁	390	348	2.74
19	B₁	148	132	1.25
20	B₁	40	36	0.01
21	B₂	1282	1144	57.27
22	B₂	1121	1000	88.32
23	B₂	920	821	50.99
24	B₂	644	575	53.33
25	B₂	459	409	5.06
26	B₂	273	244	0.01
27	B₂	202	180	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.716
C2	0.000	1.367	-0.255
C3	0.000	-1.367	-0.255
F4	1.141	0.000	1.526
F5	-1.141	0.000	1.526
F6	0.000	2.520	0.541
F7	0.000	-2.520	0.541
F8	1.141	1.375	-1.068
F9	-1.141	1.375	-1.068
F10	-1.141	-1.375	-1.068
F11	1.141	-1.375	-1.068

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.6773	1.6773	1.3990	1.3990	2.5258	2.5258	2.5247	2.5247	2.5247	2.5247
C2	1.6773		2.7343	2.5187	2.5187	1.4009	3.9676	1.4005	1.4005	3.0787	3.0787
C3	1.6773	2.7343		2.5187	2.5187	3.9676	1.4009	3.0787	3.0787	1.4005	1.4005
F4	1.3990	2.5187	2.5187		2.2821	2.9362	2.9362	2.9354	3.7179	3.7179	2.9354
F5	1.3990	2.5187	2.5187	2.2821		2.9362	2.9362	3.7179	2.9354	2.9354	3.7179
F6	2.5258	1.4009	3.9676	2.9362	2.9362		5.0395	2.2805	2.2805	4.3652	4.3652
F7	2.5258	3.9676	1.4009	2.9362	2.9362	5.0395		4.3652	4.3652	2.2805	2.2805
F8	2.5247	1.4005	3.0787	2.9354	3.7179	2.2805	4.3652		2.2814	3.5725	2.7492
F9	2.5247	1.4005	3.0787	3.7179	2.9354	2.2805	4.3652	2.2814		2.7492	3.5725
F10	2.5247	3.0787	1.4005	3.7179	2.9354	4.3652	2.2805	3.5725	2.7492		2.2814
F11	2.5247	3.0787	1.4005	2.9354	3.7179	4.3652	2.2805	2.7492	3.5725	2.2814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.955	C1	C2	F8	109.903
C1	C2	F9	109.903	C1	C3	F7	109.955
C1	C3	F10	109.903	C1	C3	F11	109.903
C2	C1	C3	109.190	C2	C1	F4	109.584
C2	C1	F5	109.584	C3	C1	F4	109.584
C3	C1	F5	109.584	F4	C1	F5	109.301
F6	C2	F8	108.989	F6	C2	F9	108.989
F7	C3	F10	108.989	F7	C3	F11	108.989
F8	C2	F9	109.079	F10	C3	F11	109.079

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/STO-3G

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	0.155
2	C	0.265
3	C	0.265
4	F	-0.082
5	F	-0.082
6	F	-0.086
7	F	-0.086
8	F	-0.087
9	F	-0.087
10	F	-0.087
11	F	-0.087

<r²>	397.919
(<r²>)^1/2	19.948

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)