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	hartrees
Energy at 0K	-712.798739
Energy at 298.15K
HF Energy	-712.328435
Nuclear repulsion energy	507.941392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1845	1757	168.90
2	A'	1408	1341	219.60
3	A'	1338	1275	229.87
4	A'	1213	1155	89.40
5	A'	1207	1150	257.14
6	A'	1033	984	300.13
7	A'	759	723	11.50
8	A'	647	616	15.75
9	A'	594	566	0.35
10	A'	503	479	4.07
11	A'	367	350	0.56
12	A'	359	342	1.17
13	A'	255	243	1.12
14	A'	171	163	1.54
15	A"	1166	1110	318.47
16	A"	643	612	2.28
17	A"	556	529	1.33
18	A"	455	434	3.32
19	A"	242	231	1.01
20	A"	124	118	0.43
21	A"	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.425	0.000
C2	-0.498	0.178	0.000
C3	0.280	-1.101	0.000
F4	-0.814	2.483	0.000
F5	1.252	1.758	0.000
F6	-1.834	-0.010	0.000
F7	1.606	-0.879	0.000
F8	-0.024	-1.844	1.086
F9	-0.024	-1.844	-1.086

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3338	2.5442	1.3198	1.3183	2.3093	2.8225	3.4447	3.4447
C2	1.3338		1.4970	2.3258	2.3568	1.3489	2.3547	2.3438	2.3438
C3	2.5442	1.4970		3.7466	3.0190	2.3784	1.3448	1.3508	1.3508
F4	1.3198	2.3258	3.7466		2.1892	2.6927	4.1420	4.5299	4.5299
F5	1.3183	2.3568	3.0190	2.1892		3.5554	2.6600	3.9719	3.9719
F6	2.3093	1.3489	2.3784	2.6927	3.5554		3.5479	2.7960	2.7960
F7	2.8225	2.3547	1.3448	4.1420	2.6600	3.5479		2.1839	2.1839
F8	3.4447	2.3438	1.3508	4.5299	3.9719	2.7960	2.1839		2.1728
F9	3.4447	2.3438	1.3508	4.5299	3.9719	2.7960	2.1839	2.1728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.898	C1	C2	F6	118.817
C2	C1	F4	122.434	C2	C1	F5	125.405
C2	C3	F7	111.794	C2	C3	F8	110.670
C2	C3	F9	110.670	C3	C2	F6	113.285
F4	C1	F5	112.162	F7	C3	F8	108.228
F7	C3	F9	108.228	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP/6-31+G**

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	0.617
2	C	0.159
3	C	1.035
4	F	-0.277
5	F	-0.288
6	F	-0.325
7	F	-0.335
8	F	-0.293
9	F	-0.293

	x	y	z	Total
	0.257	1.059	0.000	1.089
CHELPG
AIM
ESP

	x	y	z
x	5.912	0.449	0.000
y	0.449	7.597	0.000
z	0.000	0.000	4.585

<r²>	298.089
(<r²>)^1/2	17.265

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)