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	hartrees
Energy at 0K	-713.357412
Energy at 298.15K
HF Energy	-713.357412
Nuclear repulsion energy	513.139116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1878	1803	176.55
2	A'	1431	1374	256.73
3	A'	1369	1315	236.10
4	A'	1242	1192	132.50
5	A'	1241	1191	224.21
6	A'	1059	1017	312.90
7	A'	783	751	13.75
8	A'	666	640	15.85
9	A'	608	584	0.39
10	A'	522	501	3.75
11	A'	374	359	0.80
12	A'	365	351	0.69
13	A'	248	238	1.02
14	A'	213	204	2.03
15	A"	1203	1155	324.97
16	A"	674	647	3.05
17	A"	580	557	0.58
18	A"	470	451	3.20
19	A"	245	235	0.96
20	A"	124	119	0.36
21	A"	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.412	0.000
C2	-0.503	0.178	0.000
C3	0.277	-1.092	0.000
F4	-0.793	2.463	0.000
F5	1.240	1.729	0.000
F6	-1.823	-0.007	0.000
F7	1.587	-0.865	0.000
F8	-0.023	-1.826	1.074
F9	-0.023	-1.826	-1.074

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3237	2.5214	1.3039	1.3021	2.2928	2.7886	3.4114	3.4114
C2	1.3237		1.4906	2.3033	2.3331	1.3331	2.3366	2.3244	2.3244
C3	2.5214	1.4906		3.7128	2.9803	2.3637	1.3298	1.3352	1.3352
F4	1.3039	2.3033	3.7128		2.1625	2.6769	4.0923	4.4886	4.4886
F5	1.3021	2.3331	2.9803	2.1625		3.5214	2.6168	3.9223	3.9223
F6	2.2928	1.3331	2.3637	2.6769	3.5214		3.5169	2.7756	2.7756
F7	2.7886	2.3366	1.3298	4.0923	2.6168	3.5169		2.1608	2.1608
F8	3.4114	2.3244	1.3352	4.4886	3.9223	2.7756	2.1608		2.1484
F9	3.4114	2.3244	1.3352	4.4886	3.9223	2.7756	2.1608	2.1484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.147	C1	C2	F6	119.306
C2	C1	F4	122.465	C2	C1	F5	125.372
C2	C3	F7	111.750	C2	C3	F8	110.562
C2	C3	F9	110.562	C3	C2	F6	113.547
F4	C1	F5	112.162	F7	C3	F8	108.344
F7	C3	F9	108.344	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B1B95/6-311G**

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	0.450
2	C	-0.073
3	C	0.674
4	F	-0.148
5	F	-0.143
6	F	-0.194
7	F	-0.188
8	F	-0.189
9	F	-0.189

	x	y	z	Total
	0.228	1.059	0.000	1.083
CHELPG
AIM
ESP

	x	y	z
x	4.801	0.433	0.000
y	0.433	6.372	0.000
z	0.000	0.000	3.433

<r²>	291.704
(<r²>)^1/2	17.079

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)