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	hartrees
Energy at 0K	-713.339642
Energy at 298.15K
HF Energy	-713.339642
Nuclear repulsion energy	510.454110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1829	1765	147.00
2	A'	1394	1345	223.22
3	A'	1343	1296	179.95
4	A'	1225	1182	140.81
5	A'	1212	1169	147.19
6	A'	1041	1004	263.49
7	A'	763	736	11.62
8	A'	650	627	14.56
9	A'	595	575	0.32
10	A'	505	488	3.03
11	A'	363	350	0.44
12	A'	356	344	0.90
13	A'	238	229	0.91
14	A'	173	167	1.25
15	A"	1171	1130	257.00
16	A"	643	620	1.74
17	A"	564	544	0.63
18	A"	457	441	1.96
19	A"	237	229	0.59
20	A"	120	116	0.25
21	A"	23	22	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.421	0.000
C2	-0.506	0.179	0.000
C3	0.278	-1.097	0.000
F4	-0.795	2.481	0.000
F5	1.246	1.738	0.000
F6	-1.830	-0.010	0.000
F7	1.596	-0.870	0.000
F8	-0.024	-1.837	1.079
F9	-0.024	-1.837	-1.079

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3323	2.5359	1.3107	1.3085	2.3050	2.8059	3.4317	3.4317
C2	1.3323		1.4980	2.3195	2.3449	1.3377	2.3493	2.3367	2.3367
C3	2.5359	1.4980		3.7351	2.9949	2.3724	1.3363	1.3428	1.3428
F4	1.3107	2.3195	3.7351		2.1723	2.6974	4.1165	4.5163	4.5163
F5	1.3085	2.3449	2.9949	2.1723		3.5382	2.6313	3.9434	3.9434
F6	2.3050	1.3377	2.3724	2.6974	3.5382		3.5323	2.7863	2.7863
F7	2.8059	2.3493	1.3363	4.1165	2.6313	3.5323		2.1726	2.1726
F8	3.4317	2.3367	1.3428	4.5163	3.9434	2.7863	2.1726		2.1582
F9	3.4317	2.3367	1.3428	4.5163	3.9434	2.7863	2.1726	2.1582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.174	C1	C2	F6	119.375
C2	C1	F4	122.703	C2	C1	F5	125.228
C2	C3	F7	111.839	C2	C3	F8	110.566
C2	C3	F9	110.566	C3	C2	F6	113.450
F4	C1	F5	112.069	F7	C3	F8	108.375
F7	C3	F9	108.375	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: TPSSh/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	0.297
2	C	-0.197
3	C	0.341
4	F	-0.040
5	F	-0.039
6	F	-0.082
7	F	-0.088
8	F	-0.096
9	F	-0.096

	x	y	z	Total
	0.184	0.997	0.000	1.014
CHELPG
AIM
ESP

	x	y	z
x	5.547	0.351	0.000
y	0.351	7.347	0.000
z	0.000	0.000	4.111

<r²>	293.692
(<r²>)^1/2	17.137

All results from a given calculation for C3F6 (hexafluoropropene)

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

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)