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	hartrees
Energy at 0K	-713.215078
Energy at 298.15K
HF Energy	-713.215078
Nuclear repulsion energy	509.711615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1876	1796	174.87
2	A'	1410	1350	220.18
3	A'	1346	1288	222.74
4	A'	1220	1168	162.06
5	A'	1209	1157	180.35
6	A'	1040	996	300.98
7	A'	765	733	11.43
8	A'	655	627	15.70
9	A'	598	572	0.24
10	A'	509	487	3.40
11	A'	369	354	0.40
12	A'	362	346	1.13
13	A'	258	247	0.98
14	A'	180	173	1.34
15	A"	1164	1115	301.54
16	A"	679	650	2.01
17	A"	575	550	0.62
18	A"	462	442	2.61
19	A"	248	238	0.78
20	A"	127	121	0.35
21	A"	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.423	0.000
C2	-0.502	0.181	0.000
C3	0.280	-1.101	0.000
F4	-0.803	2.478	0.000
F5	1.244	1.753	0.000
F6	-1.828	-0.005	0.000
F7	1.599	-0.883	0.000
F8	-0.024	-1.840	1.081
F9	-0.024	-1.840	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3308	2.5421	1.3116	1.3094	2.3018	2.8199	3.4375	3.4375
C2	1.3308		1.5012	2.3167	2.3484	1.3399	2.3549	2.3413	2.3413
C3	2.5421	1.5012		3.7391	3.0117	2.3756	1.3375	1.3444	1.3444
F4	1.3116	2.3167	3.7391		2.1715	2.6871	4.1312	4.5190	4.5190
F5	1.3094	2.3484	3.0117	2.1715		3.5395	2.6591	3.9598	3.9598
F6	2.3018	1.3399	2.3756	2.6871	3.5395		3.5382	2.7912	2.7912
F7	2.8199	2.3549	1.3375	4.1312	2.6591	3.5382		2.1724	2.1724
F8	3.4375	2.3413	1.3444	4.5190	3.9598	2.7912	2.1724		2.1627
F9	3.4375	2.3413	1.3444	4.5190	3.9598	2.7912	2.1724	2.1627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.595	C1	C2	F6	119.056
C2	C1	F4	122.500	C2	C1	F5	125.609
C2	C3	F7	111.980	C2	C3	F8	110.607
C2	C3	F9	110.607	C3	C2	F6	113.349
F4	C1	F5	111.892	F7	C3	F8	108.194
F7	C3	F9	108.194	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.989
2	C	0.227
3	C	1.379
4	F	-0.404
5	F	-0.409
6	F	-0.521
7	F	-0.439
8	F	-0.411
9	F	-0.411

	x	y	z	Total
	0.205	1.055	0.000	1.075
CHELPG
AIM
ESP

	x	y	z
x	6.182	0.374	0.000
y	0.374	7.896	0.000
z	0.000	0.000	4.915

<r²>	296.042
(<r²>)^1/2	17.206

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)