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	hartrees
Energy at 0K	-912.858222
Energy at 298.15K
HF Energy	-912.858222
Nuclear repulsion energy	800.464329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1413	1349	4.29
2	A₁	1324	1264	338.87
3	A₁	1192	1139	187.80
4	A₁	789	754	2.62
5	A₁	667	637	4.32
6	A₁	536	512	8.64
7	A₁	370	353	0.05
8	A₁	310	296	0.44
9	A₁	144	137	0.82
10	A₂	1269	1212	0.00
11	A₂	559	534	0.00
12	A₂	344	328	0.00
13	A₂	206	197	0.00
14	A₂	31i	29i	0.00
15	B₁	1317	1257	575.29
16	B₁	1264	1207	79.14
17	B₁	621	593	0.98
18	B₁	454	434	2.91
19	B₁	191	182	3.60
20	B₁	67	64	0.09
21	B₂	1394	1331	145.80
22	B₂	1254	1198	56.52
23	B₂	1039	992	220.42
24	B₂	728	695	53.37
25	B₂	529	505	6.79
26	B₂	333	318	0.03
27	B₂	245	234	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	1.291	-0.232
C3	0.000	-1.291	-0.232
F4	1.098	0.000	1.377
F5	-1.098	0.000	1.377
F6	0.000	2.342	0.582
F7	0.000	-2.342	0.582
F8	1.084	1.336	-1.003
F9	-1.084	1.336	-1.003
F10	-1.084	-1.336	-1.003
F11	1.084	-1.336	-1.003

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5370	1.5370	1.3436	1.3436	2.3425	2.3425	2.3527	2.3527	2.3527	2.3527
C2	1.5370		2.5821	2.3367	2.3367	1.3297	3.7236	1.3312	1.3312	2.9444	2.9444
C3	1.5370	2.5821		2.3367	2.3367	3.7236	1.3297	2.9444	2.9444	1.3312	1.3312
F4	1.3436	2.3367	2.3367		2.1953	2.7062	2.7062	2.7289	3.4940	3.4940	2.7289
F5	1.3436	2.3367	2.3367	2.1953		2.7062	2.7062	3.4940	2.7289	2.7289	3.4940
F6	2.3425	1.3297	3.7236	2.7062	2.7062		4.6849	2.1683	2.1683	4.1492	4.1492
F7	2.3425	3.7236	1.3297	2.7062	2.7062	4.6849		4.1492	4.1492	2.1683	2.1683
F8	2.3527	1.3312	2.9444	2.7289	3.4940	2.1683	4.1492		2.1690	3.4410	2.6713
F9	2.3527	1.3312	2.9444	3.4940	2.7289	2.1683	4.1492	2.1690		2.6713	3.4410
F10	2.3527	2.9444	1.3312	3.4940	2.7289	4.1492	2.1683	3.4410	2.6713		2.1690
F11	2.3527	2.9444	1.3312	2.7289	3.4940	4.1492	2.1683	2.6713	3.4410	2.1690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.388	C1	C2	F8	110.018
C1	C2	F9	110.018	C1	C3	F7	109.388
C1	C3	F10	110.018	C1	C3	F11	110.018
C2	C1	C3	114.279	C2	C1	F4	108.236
C2	C1	F5	108.236	C3	C1	F4	108.236
C3	C1	F5	108.236	F4	C1	F5	109.558
F6	C2	F8	109.146	F6	C2	F9	109.146
F7	C3	F10	109.146	F7	C3	F11	109.146
F8	C2	F9	109.105	F10	C3	F11	109.105

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B1B95/6-31G**

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	0.415
2	C	0.779
3	C	0.779
4	F	-0.261
5	F	-0.261
6	F	-0.244
7	F	-0.244
8	F	-0.241
9	F	-0.241
10	F	-0.241
11	F	-0.241

<r²>	361.042
(<r²>)^1/2	19.001

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)