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	hartrees
Energy at 0K	-709.186447
Energy at 298.15K
HF Energy	-709.186447
Nuclear repulsion energy	506.310223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1859	1787	117.60
2	A'	1405	1350	215.61
3	A'	1365	1312	156.11
4	A'	1270	1221	114.33
5	A'	1241	1193	94.09
6	A'	1042	1002	205.11
7	A'	740	712	12.20
8	A'	636	612	16.78
9	A'	587	565	1.86
10	A'	491	472	5.30
11	A'	362	348	2.55
12	A'	351	337	0.28
13	A'	245	236	0.73
14	A'	191	183	2.45
15	A"	1232	1184	247.45
16	A"	698	671	6.34
17	A"	569	547	0.04
18	A"	452	435	4.39
19	A"	245	235	1.30
20	A"	131	126	0.32
21	A"	20	19	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	0.989	0.000
C2	-0.248	0.494	0.000
C3	-0.577	-0.949	0.000
F4	1.223	2.309	0.000
F5	2.108	0.273	0.000
F6	-1.328	1.328	0.000
F7	0.549	-1.717	0.000
F8	-1.328	-1.274	1.099
F9	-1.328	-1.274	-1.099

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3236	2.4855	1.3426	1.3363	2.3325	2.7391	3.4138	3.4138
C2	1.3236		1.4800	2.3366	2.3667	1.3646	2.3498	2.3453	2.3453
C3	2.4855	1.4800		3.7224	2.9504	2.3978	1.3629	1.3704	1.3704
F4	1.3426	2.3366	3.7224		2.2198	2.7335	4.0815	4.5340	4.5340
F5	1.3363	2.3667	2.9504	2.2198		3.5946	2.5277	3.9258	3.9258
F6	2.3325	1.3646	2.3978	2.7335	3.5946		3.5768	2.8248	2.8248
F7	2.7391	2.3498	1.3629	4.0815	2.5277	3.5768		2.2201	2.2201
F8	3.4138	2.3453	1.3704	4.5340	3.9258	2.8248	2.2201		2.1981
F9	3.4138	2.3453	1.3704	4.5340	3.9258	2.8248	2.2201	2.1981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.790	C1	C2	F6	120.368
C2	C1	F4	122.412	C2	C1	F5	125.682
C2	C3	F7	111.424	C2	C3	F8	110.677
C2	C3	F9	110.677	C3	C2	F6	114.841
F4	C1	F5	111.906	F7	C3	F8	108.631
F7	C3	F9	108.631	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3PW91/3-21G

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	0.620
2	C	0.093
3	C	0.825
4	F	-0.246
5	F	-0.240
6	F	-0.249
7	F	-0.268
8	F	-0.267
9	F	-0.267

	x	y	z	Total
	0.811	0.594	0.000	1.005
CHELPG
AIM
ESP

	x	y	z
x	5.537	0.702	0.000
y	0.702	4.412	0.000
z	0.000	0.000	2.467

<r²>	296.003
(<r²>)^1/2	17.205

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)