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	hartrees
Energy at 0K	-713.354105
Energy at 298.15K
HF Energy	-713.354105
Nuclear repulsion energy	508.777813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1848	1793	160.50
2	A'	1407	1365	238.69
3	A'	1341	1301	201.49
4	A'	1219	1182	10.35
5	A'	1214	1177	335.44
6	A'	1035	1004	298.45
7	A'	761	738	11.47
8	A'	653	633	13.83
9	A'	596	578	0.29
10	A'	508	492	3.10
11	A'	367	356	0.68
12	A'	360	349	0.84
13	A'	250	243	0.87
14	A'	179	173	1.63
15	A"	1177	1142	308.20
16	A"	661	641	2.17
17	A"	569	552	0.54
18	A"	462	448	2.67
19	A"	244	237	0.84
20	A"	126	122	0.29
21	A"	34	33	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.420	0.000
C2	-0.511	0.178	0.000
C3	0.276	-1.098	0.000
F4	-0.793	2.487	0.000
F5	1.254	1.736	0.000
F6	-1.844	-0.005	0.000
F7	1.598	-0.867	0.000
F8	-0.022	-1.843	1.083
F9	-0.022	-1.843	-1.083

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3350	2.5358	1.3166	1.3147	2.3132	2.8029	3.4383	3.4383
C2	1.3350		1.4994	2.3262	2.3542	1.3451	2.3543	2.3448	2.3448
C3	2.5358	1.4994		3.7413	2.9976	2.3848	1.3426	1.3480	1.3480
F4	1.3166	2.3262	3.7413		2.1813	2.7048	4.1194	4.5298	4.5298
F5	1.3147	2.3542	2.9976	2.1813		3.5536	2.6248	3.9506	3.9506
F6	2.3132	1.3451	2.3848	2.7048	3.5536		3.5484	2.8053	2.8053
F7	2.8029	2.3543	1.3426	4.1194	2.6248	3.5484		2.1799	2.1799
F8	3.4383	2.3448	1.3480	4.5298	3.9506	2.8053	2.1799		2.1666
F9	3.4383	2.3448	1.3480	4.5298	3.9506	2.8053	2.1799	2.1666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.834	C1	C2	F6	119.338
C2	C1	F4	122.638	C2	C1	F5	125.370
C2	C3	F7	111.749	C2	C3	F8	110.752
C2	C3	F9	110.752	C3	C2	F6	113.829
F4	C1	F5	111.993	F7	C3	F8	108.230
F7	C3	F9	108.230	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.306
2	C	-0.019
3	C	0.516
4	F	-0.107
5	F	-0.094
6	F	-0.145
7	F	-0.146
8	F	-0.156
9	F	-0.156

	x	y	z
x	4.781	0.441	0.000
y	0.441	6.414	0.000
z	0.000	0.000	3.263

<r²>	295.797
(<r²>)^1/2	17.199

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)