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	hartrees
Energy at 0K	-713.086637
Energy at 298.15K
HF Energy	-713.086637
Nuclear repulsion energy	509.102403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1850	1776	173.88
2	A'	1405	1349	246.98
3	A'	1348	1294	219.42
4	A'	1226	1177	161.10
5	A'	1215	1166	188.28
6	A'	1042	1000	307.51
7	A'	766	735	11.51
8	A'	652	626	16.13
9	A'	595	571	0.27
10	A'	505	485	3.78
11	A'	367	352	0.41
12	A'	358	344	1.20
13	A'	253	243	0.92
14	A'	169	162	1.40
15	A"	1170	1123	319.40
16	A"	653	627	2.21
17	A"	562	540	0.91
18	A"	457	439	2.96
19	A"	242	233	0.85
20	A"	123	118	0.35
21	A"	24	23	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.425	0.000
C2	-0.499	0.180	0.000
C3	0.280	-1.102	0.000
F4	-0.810	2.479	0.000
F5	1.246	1.756	0.000
F6	-1.828	-0.005	0.000
F7	1.602	-0.881	0.000
F8	-0.024	-1.842	1.083
F9	-0.024	-1.842	-1.083

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3333	2.5452	1.3141	1.3121	2.3025	2.8220	3.4422	3.4422
C2	1.3333		1.4995	2.3198	2.3516	1.3416	2.3535	2.3422	2.3422
C3	2.5452	1.4995		3.7424	3.0166	2.3759	1.3399	1.3467	1.3467
F4	1.3141	2.3198	3.7424		2.1790	2.6844	4.1358	4.5230	4.5230
F5	1.3121	2.3516	3.0166	2.1790		3.5427	2.6614	3.9664	3.9664
F6	2.3025	1.3416	2.3759	2.6844	3.5427		3.5396	2.7928	2.7928
F7	2.8220	2.3535	1.3399	4.1358	2.6614	3.5396		2.1768	2.1768
F8	3.4422	2.3422	1.3467	4.5230	3.9664	2.7928	2.1768		2.1661
F9	3.4422	2.3422	1.3467	4.5230	3.9664	2.7928	2.1768	2.1661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.822	C1	C2	F6	118.806
C2	C1	F4	122.384	C2	C1	F5	125.479
C2	C3	F7	111.837	C2	C3	F8	110.639
C2	C3	F9	110.639	C3	C2	F6	113.371
F4	C1	F5	112.136	F7	C3	F8	108.242
F7	C3	F9	108.242	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3PW91/6-31+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	0.540
2	C	0.187
3	C	0.920
4	F	-0.251
5	F	-0.262
6	F	-0.298
7	F	-0.308
8	F	-0.264
9	F	-0.264

	x	y	z	Total
	0.244	1.068	0.000	1.096
CHELPG
AIM
ESP

	x	y	z
x	5.877	0.437	0.000
y	0.437	7.644	0.000
z	0.000	0.000	4.548

<r²>	296.716
(<r²>)^1/2	17.225

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)