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	hartrees
Energy at 0K	-159.612651
Energy at 298.15K
HF Energy	-159.612651
Nuclear repulsion energy	282.054617

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'	2055	1845	236.00	37.33	0.31	0.48
2	A'	1563	1404	302.17	2.23	0.16	0.28
3	A'	1498	1345	243.15	2.09	0.10	0.19
4	A'	1392	1250	208.38	1.91	0.55	0.71
5	A'	1333	1197	244.04	0.80	0.35	0.52
6	A'	1136	1020	347.74	0.87	0.71	0.83
7	A'	841	755	21.42	8.08	0.03	0.06
8	A'	711	638	22.00	2.46	0.29	0.45
9	A'	652	586	1.46	1.21	0.73	0.84
10	A'	553	496	4.87	0.60	0.60	0.75
11	A'	398	357	0.30	1.68	0.75	0.86
12	A'	389	349	2.09	2.86	0.35	0.52
13	A'	274	246	1.77	0.03	0.26	0.41
14	A'	180	162	2.02	0.12	0.56	0.71
15	A"	1356	1218	377.58	4.43	0.75	0.86
16	A"	712	639	9.18	11.61	0.75	0.86
17	A"	623	560	1.19	7.68	0.75	0.86
18	A"	505	454	4.52	0.63	0.75	0.86
19	A"	266	239	1.47	0.51	0.75	0.86
20	A"	137	123	0.40	0.74	0.75	0.86
21	A"	43	38	0.01	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.430	0.000
C2	-0.506	0.186	0.000
C3	0.279	-1.112	0.000
F4	-0.783	2.483	0.000
F5	1.236	1.748	0.000
F6	-1.822	-0.001	0.000
F7	1.580	-0.894	0.000
F8	-0.022	-1.836	1.067
F9	-0.022	-1.836	-1.067

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3346	2.5600	1.2983	1.2978	2.2993	2.8232	3.4361	3.4361
C2	1.3346		1.5169	2.3129	2.3391	1.3295	2.3491	2.3369	2.3369
C3	2.5600	1.5169		3.7480	3.0155	2.3766	1.3194	1.3239	1.3239
F4	1.2983	2.3129	3.7480		2.1485	2.6919	4.1213	4.5129	4.5129
F5	1.2978	2.3391	3.0155	2.1485		3.5226	2.6640	3.9450	3.9450
F6	2.2993	1.3295	2.3766	2.6919	3.5226		3.5174	2.7830	2.7830
F7	2.8232	2.3491	1.3194	4.1213	2.6640	3.5174		2.1430	2.1430
F8	3.4361	2.3369	1.3239	4.5129	3.9450	2.7830	2.1430		2.1333
F9	3.4361	2.3369	1.3239	4.5129	3.9450	2.7830	2.1430	2.1333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.618	C1	C2	F6	119.325
C2	C1	F4	122.906	C2	C1	F5	125.388
C2	C3	F7	111.643	C2	C3	F8	110.518
C2	C3	F9	110.518	C3	C2	F6	113.058
F4	C1	F5	111.706	F7	C3	F8	108.333
F7	C3	F9	108.333	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/CEP-31G*

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	0.235
2	C	0.382
3	C	0.392
4	F	-0.144
5	F	-0.140
6	F	-0.204
7	F	-0.169
8	F	-0.177
9	F	-0.177

	x	y	z	Total
	0.345	1.071	0.000	1.126
CHELPG
AIM
ESP

	x	y	z
x	4.562	0.520	0.000
y	0.520	6.273	0.000
z	0.000	0.000	3.454

<r²>	233.498
(<r²>)^1/2	15.281

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)