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	hartrees
Energy at 0K	-713.045779
Energy at 298.15K
HF Energy	-713.045779
Nuclear repulsion energy	510.218692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1782	154.83
2	A'	1430	1368	242.79
3	A'	1373	1314	188.50
4	A'	1254	1200	106.44
5	A'	1246	1192	212.05
6	A'	1057	1012	273.36
7	A'	772	739	12.33
8	A'	656	627	14.90
9	A'	600	574	0.41
10	A'	508	486	3.07
11	A'	368	352	0.57
12	A'	360	345	0.91
13	A'	249	238	0.89
14	A'	175	168	1.40
15	A"	1218	1165	284.80
16	A"	641	613	1.85
17	A"	556	532	1.18
18	A"	460	440	2.76
19	A"	238	227	0.74
20	A"	120	115	0.26
21	A"	22	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.420	0.000
C2	-0.504	0.178	0.000
C3	0.279	-1.098	0.000
F4	-0.803	2.476	0.000
F5	1.249	1.738	0.000
F6	-1.831	-0.008	0.000
F7	1.597	-0.868	0.000
F8	-0.023	-1.835	1.081
F9	-0.023	-1.835	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3319	2.5357	1.3131	1.3114	2.3037	2.8041	3.4300	3.4300
C2	1.3319		1.4965	2.3182	2.3466	1.3401	2.3472	2.3348	2.3348
C3	2.5357	1.4965		3.7344	2.9971	2.3745	1.3383	1.3431	1.3431
F4	1.3131	2.3182	3.7344		2.1807	2.6890	4.1170	4.5130	4.5130
F5	1.3114	2.3466	2.9971	2.1807		3.5405	2.6296	3.9441	3.9441
F6	2.3037	1.3401	2.3745	2.6890	3.5405		3.5345	2.7881	2.7881
F7	2.8041	2.3472	1.3383	4.1170	2.6296	3.5345		2.1750	2.1750
F8	3.4300	2.3348	1.3431	4.5130	3.9441	2.7881	2.1750		2.1621
F9	3.4300	2.3348	1.3431	4.5130	3.9441	2.7881	2.1750	2.1621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.320	C1	C2	F6	119.124
C2	C1	F4	122.431	C2	C1	F5	125.184
C2	C3	F7	111.666	C2	C3	F8	110.502
C2	C3	F9	110.502	C3	C2	F6	113.557
F4	C1	F5	112.385	F7	C3	F8	108.416
F7	C3	F9	108.416	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	0.532
2	C	0.112
3	C	0.821
4	F	-0.218
5	F	-0.213
6	F	-0.267
7	F	-0.255
8	F	-0.256
9	F	-0.256

	x	y	z	Total
	0.223	0.981	0.000	1.006
CHELPG
AIM
ESP

	x	y	z
x	4.894	0.425	0.000
y	0.425	6.597	0.000
z	0.000	0.000	3.457

<r²>	293.849
(<r²>)^1/2	17.142

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)