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	hartrees
Energy at 0K	-912.706910
Energy at 298.15K
HF Energy	-912.706910
Nuclear repulsion energy	795.910353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1391	1331	7.90
2	A₁	1306	1249	340.47
3	A₁	1181	1129	186.67
4	A₁	783	749	2.29
5	A₁	665	636	4.24
6	A₁	536	512	7.80
7	A₁	374	358	0.04
8	A₁	311	298	0.41
9	A₁	146	140	0.73
10	A₂	1255	1201	0.00
11	A₂	560	535	0.00
12	A₂	345	330	0.00
13	A₂	217	208	0.00
14	A₂	16i	15i	0.00
15	B₁	1300	1244	552.46
16	B₁	1244	1190	101.85
17	B₁	618	591	0.82
18	B₁	455	435	2.69
19	B₁	203	194	3.38
20	B₁	73	70	0.04
21	B₂	1370	1311	149.29
22	B₂	1240	1186	46.82
23	B₂	1024	979	219.94
24	B₂	725	694	53.56
25	B₂	529	506	6.48
26	B₂	334	319	0.04
27	B₂	262	250	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.308	-0.234
C3	0.000	-1.308	-0.234
F4	1.100	0.000	1.369
F5	-1.100	0.000	1.369
F6	0.000	2.348	0.602
F7	0.000	-2.348	0.602
F8	1.087	1.373	-1.006
F9	-1.087	1.373	-1.006
F10	-1.087	-1.373	-1.006
F11	1.087	-1.373	-1.006

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5460	1.5460	1.3479	1.3479	2.3482	2.3482	2.3692	2.3692	2.3692	2.3692
C2	1.5460		2.6165	2.3431	2.3431	1.3339	3.7506	1.3348	1.3348	2.9941	2.9941
C3	1.5460	2.6165		2.3431	2.3431	3.7506	1.3339	2.9941	2.9941	1.3348	1.3348
F4	1.3479	2.3431	2.3431		2.2000	2.7042	2.7042	2.7433	3.5082	3.5082	2.7433
F5	1.3479	2.3431	2.3431	2.2000		2.7042	2.7042	3.5082	2.7433	2.7433	3.5082
F6	2.3482	1.3339	3.7506	2.7042	2.7042		4.6964	2.1720	2.1720	4.1965	4.1965
F7	2.3482	3.7506	1.3339	2.7042	2.7042	4.6964		4.1965	4.1965	2.1720	2.1720
F8	2.3692	1.3348	2.9941	2.7433	3.5082	2.1720	4.1965		2.1735	3.5015	2.7453
F9	2.3692	1.3348	2.9941	3.5082	2.7433	2.1720	4.1965	2.1735		2.7453	3.5015
F10	2.3692	2.9941	1.3348	3.5082	2.7433	4.1965	2.1720	3.5015	2.7453		2.1735
F11	2.3692	2.9941	1.3348	2.7433	3.5082	4.1965	2.1720	2.7453	3.5015	2.1735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.028	C1	C2	F8	110.437
C1	C2	F9	110.437	C1	C3	F7	109.028
C1	C3	F10	110.437	C1	C3	F11	110.437
C2	C1	C3	115.602	C2	C1	F4	107.935
C2	C1	F5	107.935	C3	C1	F4	107.935
C3	C1	F5	107.935	F4	C1	F5	109.394
F6	C2	F8	108.951	F6	C2	F9	108.951
F7	C3	F10	108.951	F7	C3	F11	108.951
F8	C2	F9	109.004	F10	C3	F11	109.004

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	0.419
2	C	0.792
3	C	0.792
4	F	-0.264
5	F	-0.264
6	F	-0.248
7	F	-0.248
8	F	-0.245
9	F	-0.245
10	F	-0.245
11	F	-0.245

<r²>	366.208
(<r²>)^1/2	19.137

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)