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	hartrees
Energy at 0K	-913.174039
Energy at 298.15K	-913.177388
HF Energy	-913.174039
Nuclear repulsion energy	790.170981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1338	1299	5.67
2	A₁	1223	1186	364.72
3	A₁	1128	1095	174.53
4	A₁	759	737	1.63
5	A₁	648	629	5.03
6	A₁	524	509	6.11
7	A₁	371	360	0.01
8	A₁	306	297	0.39
9	A₁	148	144	0.64
10	A₂	1173	1138	0.00
11	A₂	548	531	0.00
12	A₂	341	331	0.00
13	A₂	222	215	0.00
14	A₂	22	21	0.00
15	B₁	1222	1186	581.56
16	B₁	1170	1135	94.70
17	B₁	603	585	0.46
18	B₁	447	434	2.34
19	B₁	211	205	2.90
20	B₁	78	76	0.03
21	B₂	1319	1280	127.57
22	B₂	1161	1127	52.59
23	B₂	985	956	230.20
24	B₂	709	688	49.44
25	B₂	518	503	5.61
26	B₂	329	319	0.06
27	B₂	265	257	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.322	-0.236
C3	0.000	-1.322	-0.236
F4	1.103	0.000	1.375
F5	-1.103	0.000	1.375
F6	0.000	2.362	0.611
F7	0.000	-2.362	0.611
F8	1.092	1.398	-1.013
F9	-1.092	1.398	-1.013
F10	-1.092	-1.398	-1.013
F11	1.092	-1.398	-1.013

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5576	1.5576	1.3552	1.3552	2.3624	2.3624	2.3893	2.3893	2.3893	2.3893
C2	1.5576		2.6431	2.3579	2.3579	1.3418	3.7800	1.3422	1.3422	3.0314	3.0314
C3	1.5576	2.6431		2.3579	2.3579	3.7800	1.3418	3.0314	3.0314	1.3422	1.3422
F4	1.3552	2.3579	2.3579		2.2068	2.7169	2.7169	2.7667	3.5319	3.5319	2.7667
F5	1.3552	2.3579	2.3579	2.2068		2.7169	2.7169	3.5319	2.7667	2.7667	3.5319
F6	2.3624	1.3418	3.7800	2.7169	2.7169		4.7246	2.1816	2.1816	4.2385	4.2385
F7	2.3624	3.7800	1.3418	2.7169	2.7169	4.7246		4.2385	4.2385	2.1816	2.1816
F8	2.3893	1.3422	3.0314	2.7667	3.5319	2.1816	4.2385		2.1842	3.5473	2.7951
F9	2.3893	1.3422	3.0314	3.5319	2.7667	2.1816	4.2385	2.1842		2.7951	3.5473
F10	2.3893	3.0314	1.3422	3.5319	2.7667	4.2385	2.1816	3.5473	2.7951		2.1842
F11	2.3893	3.0314	1.3422	2.7667	3.5319	4.2385	2.1816	2.7951	3.5473	2.1842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.904	C1	C2	F8	110.747
C1	C2	F9	110.747	C1	C3	F7	108.904
C1	C3	F10	110.747	C1	C3	F11	110.747
C2	C1	C3	116.091	C2	C1	F4	107.895
C2	C1	F5	107.895	C3	C1	F4	107.895
C3	C1	F5	107.895	F4	C1	F5	109.015
F6	C2	F8	108.743	F6	C2	F9	108.743
F7	C3	F10	108.743	F7	C3	F11	108.743
F8	C2	F9	108.910	F10	C3	F11	108.910

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.001
2	C	1.256
3	C	1.256
4	F	-0.497
5	F	-0.497
6	F	-0.420
7	F	-0.420
8	F	-0.420
9	F	-0.420
10	F	-0.420
11	F	-0.420

<r²>	373.612
(<r²>)^1/2	19.329

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)