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	hartrees
Energy at 0K	-713.600414
Energy at 298.15K
HF Energy	-713.600414
Nuclear repulsion energy	509.977047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1829	1768	165.99
2	A'	1385	1339	233.17
3	A'	1324	1280	199.10
4	A'	1212	1172	135.59
5	A'	1195	1155	194.58
6	A'	1038	1003	302.08
7	A'	766	741	11.90
8	A'	657	635	13.28
9	A'	599	579	0.18
10	A'	511	494	2.93
11	A'	369	357	0.27
12	A'	361	349	1.13
13	A'	258	249	0.85
14	A'	174	168	1.33
15	A"	1151	1112	293.64
16	A"	668	646	1.51
17	A"	571	552	0.63
18	A"	463	447	2.40
19	A"	246	238	0.76
20	A"	127	122	0.29
21	A"	37	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.421	0.000
C2	-0.499	0.182	0.000
C3	0.280	-1.099	0.000
F4	-0.805	2.476	0.000
F5	1.243	1.751	0.000
F6	-1.827	-0.006	0.000
F7	1.600	-0.881	0.000
F8	-0.024	-1.838	1.081
F9	-0.024	-1.838	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3274	2.5383	1.3119	1.3097	2.2996	2.8175	3.4337	3.4337
C2	1.3274		1.4991	2.3143	2.3447	1.3412	2.3529	2.3395	2.3395
C3	2.5383	1.4991		3.7356	3.0076	2.3738	1.3376	1.3445	1.3445
F4	1.3119	2.3143	3.7356		2.1727	2.6843	4.1292	4.5150	4.5150
F5	1.3097	2.3447	3.0076	2.1727		3.5376	2.6556	3.9562	3.9562
F6	2.2996	1.3412	2.3738	2.6843	3.5376		3.5371	2.7884	2.7884
F7	2.8175	2.3529	1.3376	4.1292	2.6556	3.5371		2.1730	2.1730
F8	3.4337	2.3395	1.3445	4.5150	3.9562	2.7884	2.1730		2.1623
F9	3.4337	2.3395	1.3445	4.5150	3.9562	2.7884	2.1730	2.1623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.700	C1	C2	F6	119.022
C2	C1	F4	122.526	C2	C1	F5	125.529
C2	C3	F7	111.963	C2	C3	F8	110.599
C2	C3	F9	110.599	C3	C2	F6	113.278
F4	C1	F5	111.945	F7	C3	F8	108.231
F7	C3	F9	108.231	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/cc-pVTZ

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	0.340
2	C	-0.032
3	C	0.527
4	F	-0.113
5	F	-0.101
6	F	-0.150
7	F	-0.150
8	F	-0.160
9	F	-0.160

	x	y	z	Total
	0.194	1.066	0.000	1.084
CHELPG
AIM
ESP

	x	y	z
x	5.534	0.378	0.000
y	0.378	7.217	0.000
z	0.000	0.000	4.115

<r²>	295.392
(<r²>)^1/2	17.187

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)