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	hartrees
Energy at 0K	-159.625807
Energy at 298.15K
HF Energy	-159.625807
Nuclear repulsion energy	282.794061

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'	2011	1817	231.25	38.21	0.27	0.42
2	A'	1550	1401	308.46	2.52	0.14	0.24
3	A'	1484	1341	241.47	2.37	0.10	0.18
4	A'	1385	1251	204.06	1.53	0.55	0.71
5	A'	1327	1199	240.03	0.63	0.36	0.53
6	A'	1135	1025	340.89	0.75	0.63	0.77
7	A'	836	756	21.13	7.97	0.02	0.05
8	A'	711	643	20.38	2.48	0.26	0.41
9	A'	652	589	1.25	1.20	0.70	0.82
10	A'	553	500	4.72	0.57	0.59	0.75
11	A'	398	360	0.26	1.62	0.75	0.86
12	A'	388	351	2.02	2.82	0.32	0.48
13	A'	276	250	1.76	0.03	0.17	0.29
14	A'	181	163	2.01	0.10	0.54	0.70
15	A"	1350	1220	364.38	3.32	0.75	0.86
16	A"	735	664	6.69	9.42	0.75	0.86
17	A"	629	568	0.59	4.78	0.75	0.86
18	A"	506	458	4.86	0.45	0.75	0.86
19	A"	269	243	1.57	0.39	0.75	0.86
20	A"	141	127	0.52	0.56	0.75	0.86
21	A"	44	39	0.02	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.420	0.000
C2	-0.499	0.192	0.000
C3	0.280	-1.106	0.000
F4	-0.787	2.471	0.000
F5	1.231	1.743	0.000
F6	-1.814	-0.000	0.000
F7	1.582	-0.896	0.000
F8	-0.025	-1.827	1.067
F9	-0.025	-1.827	-1.067

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3162	2.5435	1.2982	1.2971	2.2844	2.8183	3.4174	3.4174
C2	1.3162		1.5130	2.2972	2.3237	1.3297	2.3476	2.3318	2.3318
C3	2.5435	1.5130		3.7320	3.0033	2.3682	1.3186	1.3233	1.3233
F4	1.2982	2.2972	3.7320		2.1452	2.6761	4.1163	4.4932	4.4932
F5	1.2971	2.3237	3.0033	2.1452		3.5093	2.6621	3.9322	3.9322
F6	2.2844	1.3297	2.3682	2.6761	3.5093		3.5124	2.7707	2.7707
F7	2.8183	2.3476	1.3186	4.1163	2.6621	3.5124		2.1418	2.1418
F8	3.4174	2.3318	1.3233	4.4932	3.9322	2.7707	2.1418		2.1331
F9	3.4174	2.3318	1.3233	4.4932	3.9322	2.7707	2.1418	2.1331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.930	C1	C2	F6	119.394
C2	C1	F4	122.969	C2	C1	F5	125.537
C2	C3	F7	111.822	C2	C3	F8	110.415
C2	C3	F9	110.415	C3	C2	F6	112.676
F4	C1	F5	111.493	F7	C3	F8	108.323
F7	C3	F9	108.323	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/CEP-121G*

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	0.480
2	C	0.198
3	C	0.813
4	F	-0.222
5	F	-0.217
6	F	-0.288
7	F	-0.251
8	F	-0.256
9	F	-0.256

	x	y	z	Total
	0.348	1.043	0.000	1.099
CHELPG
AIM
ESP

	x	y	z
x	4.713	0.478	0.000
y	0.478	6.347	0.000
z	0.000	0.000	3.768

<r²>	232.084
(<r²>)^1/2	15.234

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)