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	hartrees
Energy at 0K	-713.609518
Energy at 298.15K
HF Energy	-713.609518
Nuclear repulsion energy	509.272256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1826	1763	173.25
2	A'	1375	1327	255.66
3	A'	1316	1271	206.04
4	A'	1207	1165	136.98
5	A'	1186	1145	217.22
6	A'	1033	998	325.70
7	A'	763	737	11.64
8	A'	657	634	12.93
9	A'	599	579	0.11
10	A'	512	495	3.22
11	A'	371	358	0.27
12	A'	362	350	1.30
13	A'	263	254	0.94
14	A'	177	170	1.65
15	A"	1141	1101	319.06
16	A"	663	640	1.54
17	A"	567	547	0.83
18	A"	461	445	2.71
19	A"	245	237	1.00
20	A"	126	121	0.39
21	A"	34	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.424	0.000
C2	-0.498	0.183	0.000
C3	0.281	-1.101	0.000
F4	-0.809	2.477	0.000
F5	1.244	1.755	0.000
F6	-1.828	-0.005	0.000
F7	1.603	-0.884	0.000
F8	-0.024	-1.840	1.083
F9	-0.024	-1.840	-1.083

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3280	2.5434	1.3133	1.3113	2.3008	2.8239	3.4391	3.4391
C2	1.3280		1.5023	2.3147	2.3468	1.3427	2.3567	2.3436	2.3436
C3	2.5434	1.5023		3.7405	3.0145	2.3764	1.3397	1.3465	1.3465
F4	1.3133	2.3147	3.7405		2.1764	2.6832	4.1369	4.5197	4.5197
F5	1.3113	2.3468	3.0145	2.1764		3.5406	2.6635	3.9635	3.9635
F6	2.3008	1.3427	2.3764	2.6832	3.5406		3.5413	2.7916	2.7916
F7	2.8239	2.3567	1.3397	4.1369	2.6635	3.5413		2.1761	2.1761
F8	3.4391	2.3436	1.3465	4.5197	3.9635	2.7916	2.1761		2.1668
F9	3.4391	2.3436	1.3465	4.5197	3.9635	2.7916	2.1761	2.1668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.851	C1	C2	F6	118.974
C2	C1	F4	122.414	C2	C1	F5	125.543
C2	C3	F7	111.917	C2	C3	F8	110.590
C2	C3	F9	110.590	C3	C2	F6	113.175
F4	C1	F5	112.042	F7	C3	F8	108.216
F7	C3	F9	108.216	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/TZVP

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	0.386
2	C	0.003
3	C	0.446
4	F	-0.127
5	F	-0.120
6	F	-0.154
7	F	-0.147
8	F	-0.144
9	F	-0.144

	x	y	z	Total
	0.236	1.103	0.000	1.128
CHELPG
AIM
ESP

	x	y	z
x	5.488	0.445	0.000
y	0.445	7.163	0.000
z	0.000	0.000	4.212

<r²>	296.796
(<r²>)^1/2	17.228

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)