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	hartrees
Energy at 0K	-713.149911
Energy at 298.15K
HF Energy	-713.149911
Nuclear repulsion energy	512.354091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1893	1797	158.96
2	A'	1455	1381	246.71
3	A'	1398	1327	197.91
4	A'	1278	1213	159.08
5	A'	1265	1201	162.19
6	A'	1072	1017	272.17
7	A'	783	744	13.68
8	A'	661	627	16.30
9	A'	605	574	0.60
10	A'	517	491	3.53
11	A'	371	353	0.93
12	A'	362	343	0.45
13	A'	240	228	0.95
14	A'	216	205	1.85
15	A"	1244	1181	287.95
16	A"	648	615	2.50
17	A"	563	534	1.10
18	A"	463	439	3.13
19	A"	238	226	0.81
20	A"	119	113	0.31
21	A"	21	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.413	0.000
C2	-0.504	0.177	0.000
C3	0.277	-1.093	0.000
F4	-0.797	2.468	0.000
F5	1.246	1.726	0.000
F6	-1.826	-0.008	0.000
F7	1.589	-0.861	0.000
F8	-0.023	-1.828	1.076
F9	-0.023	-1.828	-1.076

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3266	2.5244	1.3082	1.3066	2.2961	2.7872	3.4150	3.4150
C2	1.3266		1.4911	2.3095	2.3368	1.3352	2.3361	2.3256	2.3256
C3	2.5244	1.4911		3.7195	2.9808	2.3669	1.3325	1.3371	1.3371
F4	1.3082	2.3095	3.7195		2.1734	2.6812	4.0952	4.4954	4.4954
F5	1.3066	2.3368	2.9808	2.1734		3.5276	2.6090	3.9237	3.9237
F6	2.2961	1.3352	2.3669	2.6812	3.5276		3.5203	2.7789	2.7789
F7	2.7872	2.3361	1.3325	4.0952	2.6090	3.5203		2.1663	2.1663
F8	3.4150	2.3256	1.3371	4.4954	3.9237	2.7789	2.1663		2.1525
F9	3.4150	2.3256	1.3371	4.4954	3.9237	2.7789	2.1663	2.1525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.145	C1	C2	F6	119.222
C2	C1	F4	122.454	C2	C1	F5	125.104
C2	C3	F7	111.531	C2	C3	F8	110.509
C2	C3	F9	110.509	C3	C2	F6	113.633
F4	C1	F5	112.442	F7	C3	F8	108.477
F7	C3	F9	108.477	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B1B95/6-31G*

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	0.536
2	C	0.119
3	C	0.818
4	F	-0.221
5	F	-0.215
6	F	-0.269
7	F	-0.255
8	F	-0.256
9	F	-0.256

	x	y	z	Total
	0.224	0.977	0.000	1.002
CHELPG
AIM
ESP

	x	y	z
x	4.820	0.420	0.000
y	0.420	6.495	0.000
z	0.000	0.000	3.419

<r²>	291.541
(<r²>)^1/2	17.075

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)