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	hartrees
Energy at 0K	-912.883795
Energy at 298.15K	-912.887178
HF Energy	-912.883795
Nuclear repulsion energy	795.041792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1384	1317	8.12
2	A₁	1286	1224	394.14
3	A₁	1171	1114	179.67
4	A₁	785	747	2.19
5	A₁	666	633	5.19
6	A₁	538	512	8.08
7	A₁	377	359	0.02
8	A₁	310	295	0.45
9	A₁	141	134	0.71
10	A₂	1238	1178	0.00
11	A₂	561	534	0.00
12	A₂	347	330	0.00
13	A₂	222	211	0.00
14	A₂	10	9	0.00
15	B₁	1286	1224	616.91
16	B₁	1233	1174	101.01
17	B₁	619	589	0.80
18	B₁	456	434	3.05
19	B₁	206	196	3.21
20	B₁	72	68	0.02
21	B₂	1360	1294	148.40
22	B₂	1224	1165	57.11
23	B₂	1018	969	227.24
24	B₂	729	694	56.65
25	B₂	531	505	6.63
26	B₂	334	318	0.05
27	B₂	265	252	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.317	-0.236
C3	0.000	-1.317	-0.236
F4	1.096	0.000	1.365
F5	-1.096	0.000	1.365
F6	0.000	2.348	0.609
F7	0.000	-2.348	0.609
F8	1.085	1.392	-1.006
F9	-1.085	1.392	-1.006
F10	-1.085	-1.392	-1.006
F11	1.085	-1.392	-1.006

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5523	1.5523	1.3448	1.3448	2.3479	2.3479	2.3763	2.3763	2.3763	2.3763
C2	1.5523		2.6348	2.3447	2.3447	1.3319	3.7611	1.3324	1.3324	3.0186	3.0186
C3	1.5523	2.6348		2.3447	2.3447	3.7611	1.3319	3.0186	3.0186	1.3324	1.3324
F4	1.3448	2.3447	2.3447		2.1922	2.6991	2.6991	2.7491	3.5090	3.5090	2.7491
F5	1.3448	2.3447	2.3447	2.1922		2.6991	2.6991	3.5090	2.7491	2.7491	3.5090
F6	2.3479	1.3319	3.7611	2.6991	2.6991		4.6955	2.1669	2.1669	4.2155	4.2155
F7	2.3479	3.7611	1.3319	2.6991	2.6991	4.6955		4.2155	4.2155	2.1669	2.1669
F8	2.3763	1.3324	3.0186	2.7491	3.5090	2.1669	4.2155		2.1693	3.5298	2.7845
F9	2.3763	1.3324	3.0186	3.5090	2.7491	2.1669	4.2155	2.1693		2.7845	3.5298
F10	2.3763	3.0186	1.3324	3.5090	2.7491	4.2155	2.1669	3.5298	2.7845		2.1693
F11	2.3763	3.0186	1.3324	2.7491	3.5090	4.2155	2.1669	2.7845	3.5298	2.1693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.743	C1	C2	F8	110.696
C1	C2	F9	110.696	C1	C3	F7	108.743
C1	C3	F10	110.696	C1	C3	F11	110.696
C2	C1	C3	116.138	C2	C1	F4	107.846
C2	C1	F5	107.846	C3	C1	F4	107.846
C3	C1	F5	107.846	F4	C1	F5	109.181
F6	C2	F8	108.837	F6	C2	F9	108.837
F7	C3	F10	108.837	F7	C3	F11	108.837
F8	C2	F9	108.989	F10	C3	F11	108.989

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: mPW1PW91/6-31+G**

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	0.185
2	C	0.970
3	C	0.970
4	F	-0.247
5	F	-0.247
6	F	-0.282
7	F	-0.282
8	F	-0.266
9	F	-0.266
10	F	-0.266
11	F	-0.266

<r²>	369.503
(<r²>)^1/2	19.222

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)