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	hartrees
Energy at 0K	-703.126520
Energy at 298.15K
HF Energy	-703.126520
Nuclear repulsion energy	491.498359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1835	1835	71.99
2	A'	1477	1477	69.82
3	A'	1365	1365	58.84
4	A'	1317	1317	132.80
5	A'	1223	1223	67.26
6	A'	1047	1047	92.34
7	A'	741	741	15.15
8	A'	619	619	20.14
9	A'	554	554	0.83
10	A'	461	461	2.78
11	A'	338	338	0.59
12	A'	327	327	0.20
13	A'	223	223	0.25
14	A'	155	155	0.46
15	A"	1293	1293	127.57
16	A"	592	592	5.52
17	A"	503	503	0.18
18	A"	416	416	1.56
19	A"	221	221	0.13
20	A"	116	116	0.01
21	A"	14i	14i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.004	1.046	0.000
C2	-0.270	0.551	0.000
C3	-0.604	-1.000	0.000
F4	1.289	2.383	0.000
F5	2.132	0.277	0.000
F6	-1.356	1.394	0.000
F7	0.561	-1.771	0.000
F8	-1.356	-1.341	1.130
F9	-1.356	-1.341	-1.130

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3667	2.6024	1.3676	1.3650	2.3862	2.8516	3.5422	3.5422
C2	1.3667		1.5870	2.4057	2.4178	1.3753	2.4663	2.4575	2.4575
C3	2.6024	1.5870		3.8772	3.0200	2.5099	1.3967	1.4001	1.4001
F4	1.3676	2.4057	3.8772		2.2685	2.8244	4.2179	4.7062	4.7062
F5	1.3650	2.4178	3.0200	2.2685		3.6632	2.5820	4.0086	4.0086
F6	2.3862	1.3753	2.5099	2.8244	3.6632		3.7006	2.9597	2.9597
F7	2.8516	2.4663	1.3967	4.2179	2.5820	3.7006		2.2667	2.2667
F8	3.5422	2.4575	1.4001	4.7062	4.0086	2.9597	2.2667		2.2610
F9	3.5422	2.4575	1.4001	4.7062	4.0086	2.9597	2.2667	2.2610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.375	C1	C2	F6	120.977
C2	C1	F4	123.243	C2	C1	F5	124.527
C2	C3	F7	111.342	C2	C3	F8	110.560
C2	C3	F9	110.560	C3	C2	F6	115.648
F4	C1	F5	112.230	F7	C3	F8	108.282
F7	C3	F9	108.282	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: wB97X-D/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	0.169
2	C	0.004
3	C	0.297
4	F	-0.057
5	F	-0.055
6	F	-0.062
7	F	-0.098
8	F	-0.099
9	F	-0.099

	x	y	z	Total
	0.536	0.460	0.000	0.706
CHELPG
AIM
ESP

	x	y	z
x	4.803	0.684	0.000
y	0.684	3.740	0.000
z	0.000	0.000	1.598

<r²>	309.636
(<r²>)^1/2	17.596

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)