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	hartrees
Energy at 0K	-713.473952
Energy at 298.15K
HF Energy	-713.473952
Nuclear repulsion energy	513.499750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1869	1869	172.94
2	A'	1424	1424	246.70
3	A'	1367	1367	219.61
4	A'	1247	1247	199.02
5	A'	1236	1236	140.30
6	A'	1062	1062	298.79
7	A'	784	784	13.24
8	A'	667	667	15.61
9	A'	609	609	0.32
10	A'	525	525	3.60
11	A'	377	377	0.57
12	A'	366	366	0.62
13	A'	253	253	0.77
14	A'	230	230	1.93
15	A"	1193	1193	303.61
16	A"	682	682	2.38
17	A"	581	581	0.34
18	A"	468	468	2.41
19	A"	249	249	0.70
20	A"	128	128	0.30
21	A"	41	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.412	0.000
C2	-0.504	0.180	0.000
C3	0.277	-1.093	0.000
F4	-0.790	2.464	0.000
F5	1.238	1.729	0.000
F6	-1.821	-0.004	0.000
F7	1.584	-0.868	0.000
F8	-0.023	-1.827	1.073
F9	-0.023	-1.827	-1.073

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3231	2.5234	1.3019	1.2997	2.2890	2.7899	3.4126	3.4126
C2	1.3231		1.4933	2.3019	2.3309	1.3298	2.3364	2.3262	2.3262
C3	2.5234	1.4933		3.7137	2.9814	2.3634	1.3270	1.3338	1.3338
F4	1.3019	2.3019	3.7137		2.1572	2.6744	4.0916	4.4894	4.4894
F5	1.2997	2.3309	2.9814	2.1572		3.5155	2.6202	3.9225	3.9225
F6	2.2890	1.3298	2.3634	2.6744	3.5155		3.5131	2.7767	2.7767
F7	2.7899	2.3364	1.3270	4.0916	2.6202	3.5131		2.1569	2.1569
F8	3.4126	2.3262	1.3338	4.4894	3.9225	2.7767	2.1569		2.1457
F9	3.4126	2.3262	1.3338	4.4894	3.9225	2.7767	2.1569	2.1457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.166	C1	C2	F6	119.272
C2	C1	F4	122.546	C2	C1	F5	125.427
C2	C3	F7	111.744	C2	C3	F8	110.611
C2	C3	F9	110.611	C3	C2	F6	113.562
F4	C1	F5	112.027	F7	C3	F8	108.315
F7	C3	F9	108.315	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B1B95/Def2TZVPP

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	0.360
2	C	0.040
3	C	0.465
4	F	-0.130
5	F	-0.125
6	F	-0.165
7	F	-0.148
8	F	-0.149
9	F	-0.149

	x	y	z	Total
	0.195	1.068	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	5.653	0.378	0.000
y	0.378	7.279	0.000
z	0.000	0.000	4.396

<r²>	291.624
(<r²>)^1/2	17.077

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)