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	hartrees
Energy at 0K	-713.186142
Energy at 298.15K
HF Energy	-713.186142
Nuclear repulsion energy	510.413033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1871	1781	177.49
2	A'	1423	1355	249.60
3	A'	1366	1300	221.69
4	A'	1240	1180	171.96
5	A'	1234	1175	181.92
6	A'	1054	1003	305.33
7	A'	775	737	12.34
8	A'	658	626	16.82
9	A'	601	572	0.33
10	A'	509	485	3.96
11	A'	370	352	0.45
12	A'	361	344	1.21
13	A'	254	242	0.97
14	A'	170	162	1.43
15	A"	1191	1134	320.31
16	A"	662	630	2.68
17	A"	570	542	0.81
18	A"	462	440	3.10
19	A"	244	233	0.87
20	A"	125	119	0.37
21	A"	25	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.422	0.000
C2	-0.500	0.180	0.000
C3	0.279	-1.099	0.000
F4	-0.806	2.474	0.000
F5	1.244	1.749	0.000
F6	-1.825	-0.005	0.000
F7	1.597	-0.878	0.000
F8	-0.024	-1.837	1.080
F9	-0.024	-1.837	-1.080

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3304	2.5394	1.3106	1.3088	2.2981	2.8134	3.4336	3.4336
C2	1.3304		1.4973	2.3144	2.3458	1.3382	2.3480	2.3368	2.3368
C3	2.5394	1.4973		3.7341	3.0077	2.3715	1.3361	1.3424	1.3424
F4	1.3106	2.3144	3.7341		2.1734	2.6803	4.1237	4.5125	4.5125
F5	1.3088	2.3458	3.0077	2.1734		3.5347	2.6511	3.9544	3.9544
F6	2.2981	1.3382	2.3715	2.6803	3.5347		3.5312	2.7871	2.7871
F7	2.8134	2.3480	1.3361	4.1237	2.6511	3.5312		2.1706	2.1706
F8	3.4336	2.3368	1.3424	4.5125	3.9544	2.7871	2.1706		2.1594
F9	3.4336	2.3368	1.3424	4.5125	3.9544	2.7871	2.1706	2.1594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.704	C1	C2	F6	118.899
C2	C1	F4	122.405	C2	C1	F5	125.453
C2	C3	F7	111.798	C2	C3	F8	110.632
C2	C3	F9	110.632	C3	C2	F6	113.397
F4	C1	F5	112.142	F7	C3	F8	108.265
F7	C3	F9	108.265	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: mPW1PW91/6-31+G**

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	0.556
2	C	0.179
3	C	0.936
4	F	-0.255
5	F	-0.267
6	F	-0.301
7	F	-0.313
8	F	-0.267
9	F	-0.267

	x	y	z	Total
	0.245	1.068	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	5.806	0.439	0.000
y	0.439	7.553	0.000
z	0.000	0.000	4.516

<r²>	295.366
(<r²>)^1/2	17.186

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)