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	hartrees
Energy at 0K	-713.349835
Energy at 298.15K
HF Energy	-713.349835
Nuclear repulsion energy	501.233539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1741	1738	156.46
2	A'	1297	1294	185.00
3	A'	1227	1225	218.84
4	A'	1127	1125	138.09
5	A'	1080	1078	164.84
6	A'	960	958	317.53
7	A'	708	707	6.40
8	A'	612	611	11.29
9	A'	558	557	0.27
10	A'	475	474	2.60
11	A'	349	348	0.35
12	A'	341	341	0.99
13	A'	248	247	0.68
14	A'	166	166	1.21
15	A"	1028	1026	287.64
16	A"	613	612	0.29
17	A"	526	525	1.20
18	A"	428	427	1.67
19	A"	232	231	0.63
20	A"	117	117	0.31
21	A"	29	29	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.443	0.000
C2	-0.499	0.180	0.000
C3	0.283	-1.110	0.000
F4	-0.831	2.510	0.000
F5	1.262	1.791	0.000
F6	-1.851	-0.010	0.000
F7	1.632	-0.893	0.000
F8	-0.026	-1.870	1.104
F9	-0.026	-1.870	-1.104

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3481	2.5716	1.3369	1.3340	2.3323	2.8643	3.4911	3.4911
C2	1.3481		1.5087	2.3537	2.3861	1.3656	2.3854	2.3753	2.3753
C3	2.5716	1.5087		3.7880	3.0617	2.4013	1.3658	1.3747	1.3747
F4	1.3369	2.3537	3.7880		2.2127	2.7186	4.2008	4.5877	4.5877
F5	1.3340	2.3861	3.0617	2.2127		3.5960	2.7095	4.0341	4.0341
F6	2.3323	1.3656	2.4013	2.7186	3.5960		3.5930	2.8298	2.8298
F7	2.8643	2.3854	1.3658	4.2008	2.7095	3.5930		2.2177	2.2177
F8	3.4911	2.3753	1.3747	4.5877	4.0341	2.8298	2.2177		2.2072
F9	3.4911	2.3753	1.3747	4.5877	4.0341	2.8298	2.2177	2.2072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.265	C1	C2	F6	118.509
C2	C1	F4	122.470	C2	C1	F5	125.655
C2	C3	F7	112.069	C2	C3	F8	110.840
C2	C3	F9	110.840	C3	C2	F6	113.226
F4	C1	F5	111.875	F7	C3	F8	108.044
F7	C3	F9	108.044	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: BLYP/aug-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	0.825
2	C	0.413
3	C	1.151
4	F	-0.371
5	F	-0.376
6	F	-0.470
7	F	-0.403
8	F	-0.385
9	F	-0.385

	x	y	z	Total
	0.182	1.107	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	6.844	0.341	0.000
y	0.341	8.763	0.000
z	0.000	0.000	5.318

<r²>	305.216
(<r²>)^1/2	17.470

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)