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	hartrees
Energy at 0K	-713.330293
Energy at 298.15K
HF Energy	-713.330293
Nuclear repulsion energy	511.289181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1842	1772	167.98
2	A'	1403	1349	242.60
3	A'	1345	1294	204.98
4	A'	1229	1182	156.88
5	A'	1216	1169	174.10
6	A'	1049	1009	298.31
7	A'	775	745	12.33
8	A'	662	637	14.00
9	A'	604	581	0.19
10	A'	515	495	2.99
11	A'	371	357	0.26
12	A'	363	349	1.08
13	A'	257	247	0.79
14	A'	175	168	1.23
15	A"	1171	1126	297.14
16	A"	672	647	1.85
17	A"	577	555	0.51
18	A"	467	449	2.19
19	A"	248	239	0.65
20	A"	126	122	0.25
21	A"	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.420	0.000
C2	-0.500	0.181	0.000
C3	0.280	-1.098	0.000
F4	-0.803	2.470	0.000
F5	1.239	1.748	0.000
F6	-1.822	-0.006	0.000
F7	1.595	-0.880	0.000
F8	-0.024	-1.834	1.078
F9	-0.024	-1.834	-1.078

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3278	2.5363	1.3073	1.3047	2.2953	2.8128	3.4277	3.4277
C2	1.3278		1.4976	2.3095	2.3412	1.3355	2.3481	2.3335	2.3335
C3	2.5363	1.4976		3.7287	3.0033	2.3691	1.3327	1.3399	1.3399
F4	1.3073	2.3095	3.7287		2.1655	2.6779	4.1198	4.5046	4.5046
F5	1.3047	2.3412	3.0033	2.1655		3.5283	2.6524	3.9480	3.9480
F6	2.2953	1.3355	2.3691	2.6779	3.5283		3.5272	2.7814	2.7814
F7	2.8128	2.3481	1.3327	4.1198	2.6524	3.5272		2.1660	2.1660
F8	3.4277	2.3335	1.3399	4.5046	3.9480	2.7814	2.1660		2.1554
F9	3.4277	2.3335	1.3399	4.5046	3.9480	2.7814	2.1660	2.1554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.599	C1	C2	F6	119.041
C2	C1	F4	122.425	C2	C1	F5	125.577
C2	C3	F7	111.988	C2	C3	F8	110.523
C2	C3	F9	110.523	C3	C2	F6	113.360
F4	C1	F5	111.998	F7	C3	F8	108.277
F7	C3	F9	108.277	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3PW91/cc-pVTZ

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	0.328
2	C	-0.056
3	C	0.503
4	F	-0.103
5	F	-0.090
6	F	-0.139
7	F	-0.141
8	F	-0.151
9	F	-0.151

	x	y	z	Total
	0.198	1.067	0.000	1.085
CHELPG
AIM
ESP

	x	y	z
x	5.506	0.373	0.000
y	0.373	7.174	0.000
z	0.000	0.000	4.111

<r²>	293.905
(<r²>)^1/2	17.144

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)