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	hartrees
Energy at 0K	-23737.234296
Energy at 298.15K	-23737.225391
HF Energy	-713.348115
Nuclear repulsion energy	511.426445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1842	1777	148.13
2	A'	1403	1354	228.87
3	A'	1351	1304	173.76
4	A'	1236	1193	107.30
5	A'	1226	1183	186.03
6	A'	1052	1015	263.95
7	A'	772	745	12.29
8	A'	659	636	13.94
9	A'	603	582	0.31
10	A'	514	496	2.81
11	A'	369	356	0.37
12	A'	362	350	1.03
13	A'	251	242	0.92
14	A'	176	170	1.32
15	A"	1186	1145	256.74
16	A"	661	638	1.65
17	A"	573	553	0.74
18	A"	465	449	2.41
19	A"	242	233	0.72
20	A"	123	119	0.28
21	A"	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.419	0.000
C2	-0.507	0.181	0.000
C3	0.279	-1.097	0.000
F4	-0.793	2.477	0.000
F5	1.243	1.733	0.000
F6	-1.827	-0.011	0.000
F7	1.593	-0.871	0.000
F8	-0.024	-1.832	1.077
F9	-0.024	-1.832	-1.077

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3295	2.5343	1.3076	1.3055	2.3017	2.8040	3.4251	3.4251
C2	1.3295		1.4999	2.3140	2.3396	1.3345	2.3487	2.3332	2.3332
C3	2.5343	1.4999		3.7310	2.9897	2.3703	1.3329	1.3391	1.3391
F4	1.3076	2.3140	3.7310		2.1677	2.6941	4.1115	4.5074	4.5074
F5	1.3055	2.3396	2.9897	2.1677		3.5314	2.6281	3.9342	3.9342
F6	2.3017	1.3345	2.3703	2.6941	3.5314		3.5272	2.7801	2.7801
F7	2.8040	2.3487	1.3329	4.1115	2.6281	3.5272		2.1677	2.1677
F8	3.4251	2.3332	1.3391	4.5074	3.9342	2.7801	2.1677		2.1547
F9	3.4251	2.3332	1.3391	4.5074	3.9342	2.7801	2.1677	2.1547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.021	C1	C2	F6	119.550
C2	C1	F4	122.669	C2	C1	F5	125.235
C2	C3	F7	111.839	C2	C3	F8	110.424
C2	C3	F9	110.424	C3	C2	F6	113.429
F4	C1	F5	112.096	F7	C3	F8	108.441
F7	C3	F9	108.441	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: G4

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	0.239
2	C	-0.197
3	C	0.248
4	F	-0.016
5	F	-0.016
6	F	-0.059
7	F	-0.060
8	F	-0.070
9	F	-0.070

	x	y	z	Total
	0.187	0.984	0.000	1.001
CHELPG
AIM
ESP

<r²>	292.916
(<r²>)^1/2	17.115

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)