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	hartrees
Energy at 0K	-712.870420
Energy at 298.15K
HF Energy	-712.870420
Nuclear repulsion energy	501.259597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1852	1773	144.66
2	A'	1390	1331	186.48
3	A'	1320	1264	165.28
4	A'	1204	1153	26.85
5	A'	1196	1146	219.80
6	A'	1009	966	240.08
7	A'	725	695	10.54
8	A'	619	593	19.60
9	A'	574	549	1.20
10	A'	478	458	6.30
11	A'	357	341	2.68
12	A'	345	331	0.58
13	A'	248	238	0.96
14	A'	174	167	2.54
15	A"	1166	1117	263.30
16	A"	648	621	2.59
17	A"	530	508	0.71
18	A"	431	413	6.58
19	A"	233	223	2.10
20	A"	121	116	0.66
21	A"	11	10	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.421	0.000
C2	-0.494	0.174	0.000
C3	0.278	-1.093	0.000
F4	-0.839	2.500	0.000
F5	1.276	1.769	0.000
F6	-1.857	-0.022	0.000
F7	1.638	-0.863	0.000
F8	-0.028	-1.859	1.112
F9	-0.028	-1.859	-1.112

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3314	2.5320	1.3507	1.3494	2.3298	2.8268	3.4625	3.4625
C2	1.3314		1.4836	2.3518	2.3830	1.3764	2.3712	2.3631	2.3631
C3	2.5320	1.4836		3.7628	3.0307	2.3883	1.3790	1.3842	1.3842
F4	1.3507	2.3518	3.7628		2.2384	2.7199	4.1774	4.5709	4.5709
F5	1.3494	2.3830	3.0307	2.2384		3.6088	2.6570	4.0117	4.0117
F6	2.3298	1.3764	2.3883	2.7199	3.6088		3.5945	2.8202	2.8202
F7	2.8268	2.3712	1.3790	4.1774	2.6570	3.5945		2.2362	2.2362
F8	3.4625	2.3631	1.3842	4.5709	4.0117	2.8202	2.2362		2.2236
F9	3.4625	2.3631	1.3842	4.5709	4.0117	2.8202	2.2362	2.2236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.096	C1	C2	F6	118.715
C2	C1	F4	122.531	C2	C1	F5	125.479
C2	C3	F7	111.800	C2	C3	F8	110.929
C2	C3	F9	110.929	C3	C2	F6	113.189
F4	C1	F5	111.990	F7	C3	F8	108.053
F7	C3	F9	108.053	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3PW91/6-31G

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	0.573
2	C	0.206
3	C	0.769
4	F	-0.247
5	F	-0.243
6	F	-0.276
7	F	-0.264
8	F	-0.259
9	F	-0.259

	x	y	z	Total
	0.147	1.082	0.000	1.092
CHELPG
AIM
ESP

	x	y	z
x	4.767	0.532	0.000
y	0.532	6.247	0.000
z	0.000	0.000	2.982

<r²>	303.372
(<r²>)^1/2	17.418

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)