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	hartrees
Energy at 0K	-912.971103
Energy at 298.15K	-912.974497
HF Energy	-912.971103
Nuclear repulsion energy	795.670092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1368	1317	8.35
2	A₁	1268	1221	405.40
3	A₁	1158	1115	197.09
4	A₁	782	753	2.24
5	A₁	665	640	4.84
6	A₁	541	521	7.50
7	A₁	379	365	0.03
8	A₁	310	299	0.51
9	A₁	146	140	0.90
10	A₂	1218	1173	0.00
11	A₂	564	543	0.00
12	A₂	348	335	0.00
13	A₂	223	214	0.00
14	A₂	5	5	0.00
15	B₁	1267	1220	634.01
16	B₁	1208	1163	110.29
17	B₁	617	594	0.80
18	B₁	459	442	2.76
19	B₁	207	200	4.07
20	B₁	75	72	0.04
21	B₂	1342	1292	166.13
22	B₂	1204	1159	50.51
23	B₂	1011	973	245.41
24	B₂	730	703	54.70
25	B₂	534	515	6.16
26	B₂	334	322	0.08
27	B₂	266	256	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.315	-0.235
C3	0.000	-1.315	-0.235
F4	1.096	0.000	1.367
F5	-1.096	0.000	1.367
F6	0.000	2.348	0.604
F7	0.000	-2.348	0.604
F8	1.084	1.387	-1.005
F9	-1.084	1.387	-1.005
F10	-1.084	-1.387	-1.005
F11	1.084	-1.387	-1.005

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5508	1.5508	1.3450	1.3450	2.3477	2.3477	2.3738	2.3738	2.3738	2.3738
C2	1.5508		2.6294	2.3443	2.3443	1.3310	3.7573	1.3315	1.3315	3.0114	3.0114
C3	1.5508	2.6294		2.3443	2.3443	3.7573	1.3310	3.0114	3.0114	1.3315	1.3315
F4	1.3450	2.3443	2.3443		2.1926	2.7007	2.7007	2.7475	3.5075	3.5075	2.7475
F5	1.3450	2.3443	2.3443	2.1926		2.7007	2.7007	3.5075	2.7475	2.7475	3.5075
F6	2.3477	1.3310	3.7573	2.7007	2.7007		4.6952	2.1650	2.1650	4.2088	4.2088
F7	2.3477	3.7573	1.3310	2.7007	2.7007	4.6952		4.2088	4.2088	2.1650	2.1650
F8	2.3738	1.3315	3.0114	2.7475	3.5075	2.1650	4.2088		2.1681	3.5212	2.7746
F9	2.3738	1.3315	3.0114	3.5075	2.7475	2.1650	4.2088	2.1681		2.7746	3.5212
F10	2.3738	3.0114	1.3315	3.5075	2.7475	4.2088	2.1650	3.5212	2.7746		2.1681
F11	2.3738	3.0114	1.3315	2.7475	3.5075	4.2088	2.1650	2.7746	3.5212	2.1681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.865	C1	C2	F8	110.661
C1	C2	F9	110.661	C1	C3	F7	108.865
C1	C3	F10	110.661	C1	C3	F11	110.661
C2	C1	C3	115.937	C2	C1	F4	107.895
C2	C1	F5	107.895	C3	C1	F4	107.895
C3	C1	F5	107.895	F4	C1	F5	109.192
F6	C2	F8	108.802	F6	C2	F9	108.802
F7	C3	F10	108.802	F7	C3	F11	108.802
F8	C2	F9	109.007	F10	C3	F11	109.007

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3PW91/6-311G*

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	0.635
3	C	0.635
4	F	-0.199
5	F	-0.199
6	F	-0.180
7	F	-0.180
8	F	-0.181
9	F	-0.181
10	F	-0.181
11	F	-0.181

<r²>	368.298
(<r²>)^1/2	19.191

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)