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	hartrees
Energy at 0K	-713.348114
Energy at 298.15K
HF Energy	-713.348114
Nuclear repulsion energy	511.423292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1841	1777	147.87
2	A'	1403	1354	228.98
3	A'	1351	1303	174.92
4	A'	1236	1193	106.34
5	A'	1226	1184	186.41
6	A'	1052	1016	263.57
7	A'	772	745	12.38
8	A'	660	637	13.95
9	A'	604	583	0.31
10	A'	514	496	2.82
11	A'	370	357	0.41
12	A'	362	350	0.98
13	A'	251	242	0.92
14	A'	180	173	1.33
15	A"	1187	1145	256.81
16	A"	662	638	1.67
17	A"	574	553	0.74
18	A"	465	449	2.40
19	A"	243	234	0.72
20	A"	125	120	0.27
21	A"	35	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.419	0.000
C2	-0.508	0.181	0.000
C3	0.279	-1.097	0.000
F4	-0.792	2.477	0.000
F5	1.244	1.732	0.000
F6	-1.828	-0.010	0.000
F7	1.593	-0.870	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		1.3296	2.5336	1.3075	1.3055	2.3019	2.8021	3.4248	3.4248
C2	1.3296		1.4999	2.3139	2.3398	1.3344	2.3483	2.3335	2.3335
C3	2.5336	1.4999		3.7305	2.9888	2.3710	1.3329	1.3391	1.3391
F4	1.3075	2.3139	3.7305		2.1675	2.6943	4.1096	4.5075	4.5075
F5	1.3055	2.3398	2.9888	2.1675		3.5317	2.6257	3.9334	3.9334
F6	2.3019	1.3344	2.3710	2.6943	3.5317		3.5274	2.7814	2.7814
F7	2.8021	2.3483	1.3329	4.1096	2.6257	3.5274		2.1676	2.1676
F8	3.4248	2.3335	1.3391	4.5075	3.9334	2.7814	2.1676		2.1545
F9	3.4248	2.3335	1.3391	4.5075	3.9334	2.7814	2.1676	2.1545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.026	C1	C2	F6	119.557
C2	C1	F4	122.669	C2	C1	F5	125.234
C2	C3	F7	111.847	C2	C3	F8	110.428
C2	C3	F9	110.428	C3	C2	F6	113.417
F4	C1	F5	112.097	F7	C3	F8	108.433
F7	C3	F9	108.433	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	0.240
2	C	-0.197
3	C	0.248
4	F	-0.016
5	F	-0.016
6	F	-0.058
7	F	-0.060
8	F	-0.069
9	F	-0.069

	x	y	z	Total
	0.185	0.984	0.000	1.001
CHELPG
AIM
ESP

	x	y	z
x	5.413	0.367	0.000
y	0.367	7.176	0.000
z	0.000	0.000	4.021

<r²>	292.874
(<r²>)^1/2	17.114

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)