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	hartrees
Energy at 0K	-713.609502
Energy at 298.15K
HF Energy	-713.609502
Nuclear repulsion energy	509.310970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1826	1759	172.80
2	A'	1375	1324	255.15
3	A'	1316	1267	208.15
4	A'	1207	1163	136.55
5	A'	1185	1142	216.83
6	A'	1033	995	325.31
7	A'	763	735	11.69
8	A'	657	633	12.94
9	A'	599	577	0.11
10	A'	512	493	3.21
11	A'	371	357	0.29
12	A'	362	349	1.27
13	A'	262	253	0.93
14	A'	177	171	1.67
15	A"	1141	1099	319.06
16	A"	662	638	1.55
17	A"	566	546	0.83
18	A"	461	444	2.71
19	A"	244	236	0.98
20	A"	125	120	0.39
21	A"	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.423	0.000
C2	-0.500	0.183	0.000
C3	0.280	-1.101	0.000
F4	-0.807	2.478	0.000
F5	1.245	1.753	0.000
F6	-1.829	-0.005	0.000
F7	1.602	-0.882	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	2.5425	1.3133	1.3113	2.3012	2.8216	3.4386	3.4386
C2	1.3280		1.5023	2.3149	2.3465	1.3426	2.3563	2.3439	2.3439
C3	2.5425	1.5023		3.7401	3.0121	2.3769	1.3397	1.3465	1.3465
F4	1.3133	2.3149	3.7401		2.1766	2.6844	4.1346	4.5200	4.5200
F5	1.3113	2.3465	3.0121	2.1766		3.5407	2.6591	3.9614	3.9614
F6	2.3012	1.3426	2.3769	2.6844	3.5407		3.5414	2.7928	2.7928
F7	2.8216	2.3563	1.3397	4.1346	2.6591	3.5414		2.1761	2.1761
F8	3.4386	2.3439	1.3465	4.5200	3.9614	2.7928	2.1761		2.1667
F9	3.4386	2.3439	1.3465	4.5200	3.9614	2.7928	2.1761	2.1667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.767	C1	C2	F6	119.016
C2	C1	F4	122.436	C2	C1	F5	125.509
C2	C3	F7	111.883	C2	C3	F8	110.610
C2	C3	F9	110.610	C3	C2	F6	113.217
F4	C1	F5	112.055	F7	C3	F8	108.215
F7	C3	F9	108.215	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYPultrafine/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
	0.233	1.103	0.000	1.127
CHELPG
AIM
ESP

	x	y	z
x	5.489	0.445	0.000
y	0.445	7.161	0.000
z	0.000	0.000	4.212

<r²>	296.713
(<r²>)^1/2	17.225

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)