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	hartrees
Energy at 0K	-713.317104
Energy at 298.15K
HF Energy	-713.317104
Nuclear repulsion energy	496.599324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1808	1738	155.58
2	A'	1329	1277	171.06
3	A'	1244	1195	188.17
4	A'	1142	1097	91.54
5	A'	1101	1058	164.61
6	A'	961	924	255.87
7	A'	696	669	8.80
8	A'	602	578	18.10
9	A'	553	531	1.27
10	A'	461	443	7.13
11	A'	347	334	2.64
12	A'	335	322	0.60
13	A'	244	234	1.18
14	A'	167	161	2.97
15	A"	1061	1019	282.54
16	A"	647	622	2.36
17	A"	522	501	0.53
18	A"	417	401	6.07
19	A"	230	221	2.30
20	A"	123	118	0.86
21	A"	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.436	0.000
C2	-0.503	0.182	0.000
C3	0.278	-1.100	0.000
F4	-0.838	2.527	0.000
F5	1.284	1.785	0.000
F6	-1.875	-0.017	0.000
F7	1.653	-0.881	0.000
F8	-0.028	-1.879	1.122
F9	-0.028	-1.879	-1.122

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3412	2.5543	1.3591	1.3576	2.3507	2.8620	3.4994	3.4994
C2	1.3412		1.5012	2.3690	2.4012	1.3865	2.4036	2.3940	2.3940
C3	2.5543	1.5012		3.7950	3.0557	2.4102	1.3921	1.3993	1.3993
F4	1.3591	2.3690	3.7950		2.2480	2.7479	4.2211	4.6182	4.6182
F5	1.3576	2.4012	3.0557	2.2480		3.6376	2.6914	4.0502	4.0502
F6	2.3507	1.3865	2.4102	2.7479	3.6376		3.6322	2.8527	2.8527
F7	2.8620	2.4036	1.3921	4.2211	2.6914	3.6322		2.2533	2.2533
F8	3.4994	2.3940	1.3993	4.6182	4.0502	2.8527	2.2533		2.2435
F9	3.4994	2.3940	1.3993	4.6182	4.0502	2.8527	2.2533	2.2435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.874	C1	C2	F6	119.030
C2	C1	F4	122.641	C2	C1	F5	125.676
C2	C3	F7	112.299	C2	C3	F8	111.201
C2	C3	F9	111.201	C3	C2	F6	113.096
F4	C1	F5	111.682	F7	C3	F8	107.650
F7	C3	F9	107.650	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/LANL2DZ

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	0.392
2	C	0.156
3	C	0.433
4	F	-0.157
5	F	-0.145
6	F	-0.172
7	F	-0.167
8	F	-0.170
9	F	-0.170

	x	y	z	Total
	0.143	1.218	0.000	1.226
CHELPG
AIM
ESP

	x	y	z
x	5.148	0.564	0.000
y	0.564	6.726	0.000
z	0.000	0.000	3.301

<r²>	309.838
(<r²>)^1/2	17.602

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)