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	hartrees
Energy at 0K	-710.453328
Energy at 298.15K
HF Energy	-710.453328
Nuclear repulsion energy	519.159297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	2019	1834	221.59	36.57	0.22	0.37
2	A'	1555	1413	287.34	2.12	0.19	0.32
3	A'	1486	1350	216.05	1.88	0.12	0.21
4	A'	1382	1256	183.88	1.52	0.56	0.72
5	A'	1339	1216	231.39	0.62	0.39	0.56
6	A'	1151	1046	341.43	0.61	0.64	0.78
7	A'	851	773	20.17	8.74	0.01	0.03
8	A'	728	662	19.29	1.97	0.22	0.36
9	A'	666	605	0.98	0.89	0.70	0.83
10	A'	568	516	4.13	0.54	0.54	0.70
11	A'	407	370	0.13	1.41	0.72	0.84
12	A'	396	359	1.95	2.69	0.22	0.37
13	A'	282	257	1.51	0.03	0.16	0.28
14	A'	186	169	1.59	0.12	0.39	0.56
15	A"	1343	1221	332.99	3.04	0.75	0.86
16	A"	783	711	5.23	7.92	0.75	0.86
17	A"	650	590	0.50	2.44	0.75	0.86
18	A"	522	474	4.58	0.30	0.75	0.86
19	A"	280	254	1.22	0.28	0.75	0.86
20	A"	146	132	0.43	0.40	0.75	0.86
21	A"	48	44	0.01	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.408	0.000
C2	-0.497	0.189	0.000
C3	0.279	-1.095	0.000
F4	-0.778	2.444	0.000
F5	1.216	1.727	0.000
F6	-1.797	0.000	0.000
F7	1.566	-0.887	0.000
F8	-0.023	-1.809	1.055
F9	-0.023	-1.809	-1.055

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3076	2.5206	1.2819	1.2801	2.2644	2.7916	3.3857	3.3857
C2	1.3076		1.4997	2.2727	2.3024	1.3142	2.3267	2.3087	2.3087
C3	2.5206	1.4997		3.6932	2.9736	2.3476	1.3038	1.3097	1.3097
F4	1.2819	2.2727	3.6932		2.1189	2.6477	4.0733	4.4468	4.4468
F5	1.2801	2.3024	2.9736	2.1189		3.4733	2.6378	3.8933	3.8933
F6	2.2644	1.3142	2.3476	2.6477	3.4733		3.4788	2.7453	2.7453
F7	2.7916	2.3267	1.3038	4.0733	2.6378	3.4788		2.1190	2.1190
F8	3.3857	2.3087	1.3097	4.4468	3.8933	2.7453	2.1190		2.1103
F9	3.3857	2.3087	1.3097	4.4468	3.8933	2.7453	2.1190	2.1103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.625	C1	C2	F6	119.462
C2	C1	F4	122.719	C2	C1	F5	125.687
C2	C3	F7	111.990	C2	C3	F8	110.339
C2	C3	F9	110.339	C3	C2	F6	112.913
F4	C1	F5	111.594	F7	C3	F8	108.344
F7	C3	F9	108.344	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/6-311+G(3df,2p)

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	1.362
2	C	-0.120
3	C	2.250
4	F	-0.492
5	F	-0.527
6	F	-0.685
7	F	-0.647
8	F	-0.571
9	F	-0.571

	x	y	z	Total
	0.282	1.049	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	5.352	0.388	0.000
y	0.388	6.956	0.000
z	0.000	0.000	4.419

<r²>	287.531
(<r²>)^1/2	16.957

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)