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	hartrees
Energy at 0K	-702.649533
Energy at 298.15K
HF Energy	-702.649533
Nuclear repulsion energy	493.338461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1835	1619	68.43
2	A'	1488	1313	70.65
3	A'	1377	1215	67.64
4	A'	1329	1172	127.50
5	A'	1233	1087	68.32
6	A'	1053	929	89.19
7	A'	747	659	14.13
8	A'	622	548	20.07
9	A'	557	491	0.76
10	A'	461	407	2.94
11	A'	339	299	0.64
12	A'	327	289	0.19
13	A'	219	193	0.20
14	A'	147	129	0.40
15	A"	1302	1149	129.30
16	A"	591	522	5.49
17	A"	506	446	0.11
18	A"	415	366	1.26
19	A"	221	195	0.08
20	A"	117	104	0.01
21	A"	18	16	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.004	1.034	0.000
C2	-0.277	0.556	0.000
C3	-0.607	-0.987	0.000
F4	1.313	2.362	0.000
F5	2.113	0.243	0.000
F6	-1.356	1.402	0.000
F7	0.563	-1.744	0.000
F8	-1.356	-1.333	1.127
F9	-1.356	-1.333	-1.127

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3671	2.5842	1.3640	1.3618	2.3885	2.8129	3.5274	3.5274
C2	1.3671		1.5781	2.4066	2.4102	1.3711	2.4494	2.4504	2.4504
C3	2.5842	1.5781		3.8607	2.9849	2.5041	1.3939	1.3971	1.3971
F4	1.3640	2.4066	3.8607		2.2646	2.8369	4.1745	4.6960	4.6960
F5	1.3618	2.4102	2.9849	2.2646		3.6573	2.5202	3.9735	3.9735
F6	2.3885	1.3711	2.5041	2.8369	3.6573		3.6860	2.9586	2.9586
F7	2.8129	2.4494	1.3939	4.1745	2.5202	3.6860		2.2638	2.2638
F8	3.5274	2.4504	1.3971	4.6960	3.9735	2.9586	2.2638		2.2546
F9	3.5274	2.4504	1.3971	4.6960	3.9735	2.9586	2.2638	2.2546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.504	C1	C2	F6	121.450
C2	C1	F4	123.569	C2	C1	F5	124.069
C2	C3	F7	110.852	C2	C3	F8	110.745
C2	C3	F9	110.745	C3	C2	F6	116.046
F4	C1	F5	112.362	F7	C3	F8	108.405
F7	C3	F9	108.405	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBE1PBE/STO-3G

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	0.160
2	C	0.000
3	C	0.286
4	F	-0.053
5	F	-0.051
6	F	-0.057
7	F	-0.095
8	F	-0.095
9	F	-0.095

	x	y	z	Total
	0.531	0.480	0.000	0.716
CHELPG
AIM
ESP

	x	y	z
x	4.769	0.661	0.000
y	0.661	3.706	0.000
z	0.000	0.000	1.596

<r²>	306.911
(<r²>)^1/2	17.519

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)