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	hartrees
Energy at 0K	-713.441696
Energy at 298.15K
HF Energy	-713.441696
Nuclear repulsion energy	512.377547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1857	1779	173.09
2	A'	1414	1355	240.51
3	A'	1358	1301	210.54
4	A'	1239	1187	173.50
5	A'	1227	1175	160.01
6	A'	1058	1013	301.24
7	A'	781	748	12.49
8	A'	666	639	15.23
9	A'	608	583	0.20
10	A'	518	496	3.22
11	A'	374	358	0.26
12	A'	365	350	1.20
13	A'	258	247	0.90
14	A'	175	167	1.19
15	A"	1179	1130	297.08
16	A"	684	655	1.78
17	A"	582	558	0.50
18	A"	469	450	2.38
19	A"	250	240	0.66
20	A"	128	123	0.29
21	A"	40	38	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.418	0.000
C2	-0.500	0.181	0.000
C3	0.280	-1.097	0.000
F4	-0.799	2.465	0.000
F5	1.236	1.744	0.000
F6	-1.819	-0.004	0.000
F7	1.590	-0.878	0.000
F8	-0.023	-1.831	1.075
F9	-0.023	-1.831	-1.075

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3257	2.5324	1.3037	1.3011	2.2905	2.8058	3.4219	3.4219
C2	1.3257		1.4965	2.3039	2.3367	1.3319	2.3433	2.3304	2.3304
C3	2.5324	1.4965		3.7216	2.9978	2.3662	1.3290	1.3368	1.3368
F4	1.3037	2.3039	3.7216		2.1593	2.6714	4.1092	4.4962	4.4962
F5	1.3011	2.3367	2.9978	2.1593		3.5203	2.6461	3.9403	3.9403
F6	2.2905	1.3319	2.3662	2.6714	3.5203		3.5198	2.7786	2.7786
F7	2.8058	2.3433	1.3290	4.1092	2.6461	3.5198		2.1606	2.1606
F8	3.4219	2.3304	1.3368	4.4962	3.9403	2.7786	2.1606		2.1504
F9	3.4219	2.3304	1.3368	4.4962	3.9403	2.7786	2.1606	2.1504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.507	C1	C2	F6	119.059
C2	C1	F4	122.375	C2	C1	F5	125.642
C2	C3	F7	111.925	C2	C3	F8	110.545
C2	C3	F9	110.545	C3	C2	F6	113.434
F4	C1	F5	111.983	F7	C3	F8	108.287
F7	C3	F9	108.287	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: mPW1PW91/aug-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	0.473
2	C	0.246
3	C	1.186
4	F	-0.206
5	F	-0.269
6	F	-0.420
7	F	-0.327
8	F	-0.341
9	F	-0.341

	x	y	z	Total
	0.204	1.059	0.000	1.078
CHELPG
AIM
ESP

	x	y	z
x	6.207	0.348	0.000
y	0.348	7.940	0.000
z	0.000	0.000	4.969

<r²>	293.187
(<r²>)^1/2	17.123

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)