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	hartrees
Energy at 0K	-907.904097
Energy at 298.15K
HF Energy	-907.904097
Nuclear repulsion energy	795.548561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1361	1302	7.72
2	A₁	1350	1291	250.07
3	A₁	1188	1137	155.99
4	A₁	752	720	4.78
5	A₁	656	628	2.42
6	A₁	513	491	15.94
7	A₁	377	361	0.04
8	A₁	342	327	0.35
9	A₁	226	216	1.90
10	A₂	1285	1229	0.00
11	A₂	537	514	0.00
12	A₂	328	313	0.00
13	A₂	203	195	0.00
14	A₂	33i	32i	0.00
15	B₁	1332	1274	471.46
16	B₁	1232	1179	5.42
17	B₁	599	573	2.66
18	B₁	474	454	2.68
19	B₁	272	261	7.23
20	B₁	105	101	0.86
21	B₂	1353	1294	132.45
22	B₂	1260	1206	52.20
23	B₂	1027	983	179.49
24	B₂	686	657	56.93
25	B₂	506	484	11.02
26	B₂	328	313	0.05
27	B₂	241	231	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
C2	0.000	1.266	-0.229
C3	0.000	-1.266	-0.229
F4	1.123	0.000	1.392
F5	-1.123	0.000	1.392
F6	0.000	2.348	0.588
F7	0.000	-2.348	0.588
F8	1.105	1.301	-1.015
F9	-1.105	1.301	-1.015
F10	-1.105	-1.301	-1.015
F11	1.105	-1.301	-1.015

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5144	1.5144	1.3729	1.3729	2.3480	2.3480	2.3515	2.3515	2.3515	2.3515
C2	1.5144		2.5312	2.3433	2.3433	1.3559	3.7047	1.3563	1.3563	2.9027	2.9027
C3	1.5144	2.5312		2.3433	2.3433	3.7047	1.3559	2.9027	2.9027	1.3563	1.3563
F4	1.3729	2.3433	2.3433		2.2465	2.7242	2.7242	2.7361	3.5285	3.5285	2.7361
F5	1.3729	2.3433	2.3433	2.2465		2.7242	2.7242	3.5285	2.7361	2.7361	3.5285
F6	2.3480	1.3559	3.7047	2.7242	2.7242		4.6959	2.2103	2.2103	4.1356	4.1356
F7	2.3480	3.7047	1.3559	2.7242	2.7242	4.6959		4.1356	4.1356	2.2103	2.2103
F8	2.3515	1.3563	2.9027	2.7361	3.5285	2.2103	4.1356		2.2097	3.4136	2.6018
F9	2.3515	1.3563	2.9027	3.5285	2.7361	2.2103	4.1356	2.2097		2.6018	3.4136
F10	2.3515	2.9027	1.3563	3.5285	2.7361	4.1356	2.2103	3.4136	2.6018		2.2097
F11	2.3515	2.9027	1.3563	2.7361	3.5285	4.1356	2.2103	2.6018	3.4136	2.2097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.654	C1	C2	F8	109.874
C1	C2	F9	109.874	C1	C3	F7	109.654
C1	C3	F10	109.874	C1	C3	F11	109.874
C2	C1	C3	113.384	C2	C1	F4	108.407
C2	C1	F5	108.407	C3	C1	F4	108.407
C3	C1	F5	108.407	F4	C1	F5	109.798
F6	C2	F8	109.162	F6	C2	F9	109.162
F7	C3	F10	109.162	F7	C3	F11	109.162
F8	C2	F9	109.095	F10	C3	F11	109.095

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B1B95/3-21G

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	0.348
2	C	0.855
3	C	0.855
4	F	-0.253
5	F	-0.253
6	F	-0.259
7	F	-0.259
8	F	-0.258
9	F	-0.258
10	F	-0.258
11	F	-0.258

<r²>	362.720
(<r²>)^1/2	19.045

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)