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	hartrees
Energy at 0K	-913.098047
Energy at 298.15K
HF Energy	-913.098047
Nuclear repulsion energy	798.143665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1391	1330	7.95
2	A₁	1288	1232	409.61
3	A₁	1173	1122	198.31
4	A₁	792	757	2.40
5	A₁	672	643	4.77
6	A₁	547	523	8.16
7	A₁	383	366	0.03
8	A₁	314	300	0.53
9	A₁	146	140	0.93
10	A₂	1239	1185	0.00
11	A₂	570	545	0.00
12	A₂	351	336	0.00
13	A₂	224	214	0.00
14	A₂	6i	6i	0.00
15	B₁	1288	1232	641.24
16	B₁	1229	1176	108.80
17	B₁	624	597	0.94
18	B₁	464	444	2.95
19	B₁	208	199	4.20
20	B₁	75	72	0.04
21	B₂	1365	1306	166.15
22	B₂	1224	1171	54.16
23	B₂	1024	979	245.10
24	B₂	738	706	56.35
25	B₂	540	516	6.61
26	B₂	337	323	0.07
27	B₂	267	256	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.310	-0.235
C3	0.000	-1.310	-0.235
F4	1.093	0.000	1.363
F5	-1.093	0.000	1.363
F6	0.000	2.340	0.602
F7	0.000	-2.340	0.602
F8	1.081	1.380	-1.002
F9	-1.081	1.380	-1.002
F10	-1.081	-1.380	-1.002
F11	1.081	-1.380	-1.002

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5463	1.5463	1.3411	1.3411	2.3404	2.3404	2.3663	2.3663	2.3663	2.3663
C2	1.5463		2.6199	2.3378	2.3378	1.3271	3.7449	1.3277	1.3277	2.9994	2.9994
C3	1.5463	2.6199		2.3378	2.3378	3.7449	1.3271	2.9994	2.9994	1.3277	1.3277
F4	1.3411	2.3378	2.3378		2.1870	2.6931	2.6931	2.7388	3.4971	3.4971	2.7388
F5	1.3411	2.3378	2.3378	2.1870		2.6931	2.6931	3.4971	2.7388	2.7388	3.4971
F6	2.3404	1.3271	3.7449	2.6931	2.6931		4.6807	2.1593	2.1593	4.1935	4.1935
F7	2.3404	3.7449	1.3271	2.6931	2.6931	4.6807		4.1935	4.1935	2.1593	2.1593
F8	2.3663	1.3277	2.9994	2.7388	3.4971	2.1593	4.1935		2.1624	3.5070	2.7610
F9	2.3663	1.3277	2.9994	3.4971	2.7388	2.1593	4.1935	2.1624		2.7610	3.5070
F10	2.3663	2.9994	1.3277	3.4971	2.7388	4.1935	2.1593	3.5070	2.7610		2.1624
F11	2.3663	2.9994	1.3277	2.7388	3.4971	4.1935	2.1593	2.7610	3.5070	2.1624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.836	C1	C2	F8	110.615
C1	C2	F9	110.615	C1	C3	F7	108.836
C1	C3	F10	110.615	C1	C3	F11	110.615
C2	C1	C3	115.809	C2	C1	F4	107.915
C2	C1	F5	107.915	C3	C1	F4	107.915
C3	C1	F5	107.915	F4	C1	F5	109.248
F6	C2	F8	108.845	F6	C2	F9	108.845
F7	C3	F10	108.845	F7	C3	F11	108.845
F8	C2	F9	109.043	F10	C3	F11	109.043

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: mPW1PW91/6-311G**

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	0.211
2	C	0.642
3	C	0.642
4	F	-0.201
5	F	-0.201
6	F	-0.181
7	F	-0.181
8	F	-0.183
9	F	-0.183
10	F	-0.183
11	F	-0.183

<r²>	366.064
(<r²>)^1/2	19.133

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)