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	hartrees
Energy at 0K	-713.235224
Energy at 298.15K
HF Energy	-712.575294
Nuclear repulsion energy	511.377929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1844	1762	164.07
2	A'	1413	1351	224.21
3	A'	1348	1288	206.46
4	A'	1227	1172	101.51
5	A'	1220	1166	226.02
6	A'	1049	1003	287.03
7	A'	774	740	12.71
8	A'	662	633	13.65
9	A'	607	580	0.26
10	A'	516	493	3.16
11	A'	373	357	0.33
12	A'	365	349	1.06
13	A'	258	247	0.94
14	A'	175	168	1.33
15	A"	1179	1127	293.45
16	A"	673	643	2.07
17	A"	578	552	0.58
18	A"	469	448	2.47
19	A"	249	238	0.78
20	A"	128	122	0.29
21	A"	39	37	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.417	0.000
C2	-0.499	0.179	0.000
C3	0.279	-1.096	0.000
F4	-0.802	2.470	0.000
F5	1.242	1.744	0.000
F6	-1.824	-0.009	0.000
F7	1.595	-0.875	0.000
F8	-0.024	-1.832	1.078
F9	-0.024	-1.832	-1.078

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3269	2.5316	1.3089	1.3068	2.2972	2.8060	3.4233	3.4233
C2	1.3269		1.4936	2.3108	2.3412	1.3384	2.3440	2.3303	2.3303
C3	2.5316	1.4936		3.7259	2.9986	2.3681	1.3336	1.3399	1.3399
F4	1.3089	2.3108	3.7259		2.1689	2.6808	4.1146	4.5021	4.5021
F5	1.3068	2.3412	2.9986	2.1689		3.5318	2.6427	3.9433	3.9433
F6	2.2972	1.3384	2.3681	2.6808	3.5318		3.5270	2.7799	2.7799
F7	2.8060	2.3440	1.3336	4.1146	2.6427	3.5270		2.1671	2.1671
F8	3.4233	2.3303	1.3399	4.5021	3.9433	2.7799	2.1671		2.1558
F9	3.4233	2.3303	1.3399	4.5021	3.9433	2.7799	2.1671	2.1558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.578	C1	C2	F6	119.058
C2	C1	F4	122.490	C2	C1	F5	125.478
C2	C3	F7	111.880	C2	C3	F8	110.533
C2	C3	F9	110.533	C3	C2	F6	113.365
F4	C1	F5	112.033	F7	C3	F8	108.306
F7	C3	F9	108.306	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)