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	hartrees
Energy at 0K	-710.012239
Energy at 298.15K
HF Energy	-710.012239
Nuclear repulsion energy	512.998951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1839	1819	145.99
2	A'	1429	1413	233.31
3	A'	1374	1359	216.60
4	A'	1247	1233	156.73
5	A'	1228	1214	160.03
6	A'	1048	1036	266.87
7	A'	770	761	10.11
8	A'	651	644	15.05
9	A'	595	588	0.25
10	A'	503	498	3.17
11	A'	365	361	0.99
12	A'	355	351	0.47
13	A'	233	231	0.58
14	A'	177	175	1.31
15	A"	1189	1175	292.41
16	A"	650	643	2.21
17	A"	561	554	0.07
18	A"	454	449	1.36
19	A"	235	233	0.38
20	A"	119	118	0.16
21	A"	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.983	1.007	0.000
C2	-0.250	0.489	0.000
C3	-0.577	-0.957	0.000
F4	1.201	2.294	0.000
F5	2.089	0.315	0.000
F6	-1.307	1.296	0.000
F7	0.528	-1.704	0.000
F8	-1.307	-1.280	1.075
F9	-1.307	-1.280	-1.075

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3379	2.5080	1.3059	1.3040	2.3083	2.7492	3.4104	3.4104
C2	1.3379		1.4823	2.3163	2.3456	1.3296	2.3273	2.3242	2.3242
C3	2.5080	1.4823		3.7055	2.9537	2.3684	1.3338	1.3387	1.3387
F4	1.3059	2.3163	3.7055		2.1693	2.6989	4.0550	4.4969	4.4969
F5	1.3040	2.3456	2.9537	2.1693		3.5345	2.5526	3.9027	3.9027
F6	2.3083	1.3296	2.3684	2.6989	3.5345		3.5170	2.7919	2.7919
F7	2.7492	2.3273	1.3338	4.0550	2.5526	3.5170		2.1679	2.1679
F8	3.4104	2.3242	1.3387	4.4969	3.9027	2.7919	2.1679		2.1493
F9	3.4104	2.3242	1.3387	4.4969	3.9027	2.7919	2.1679	2.1493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.497	C1	C2	F6	119.848
C2	C1	F4	122.355	C2	C1	F5	125.202
C2	C3	F7	111.358	C2	C3	F8	110.852
C2	C3	F9	110.852	C3	C2	F6	114.654
F4	C1	F5	112.443	F7	C3	F8	108.421
F7	C3	F9	108.421	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: LSDA/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	0.197
2	C	-0.078
3	C	0.344
4	F	-0.052
5	F	-0.038
6	F	-0.082
7	F	-0.091
8	F	-0.100
9	F	-0.100

	x	y	z	Total
	0.844	0.669	0.000	1.077
CHELPG
AIM
ESP

	x	y	z
x	6.134	0.841	0.000
y	0.841	5.315	0.000
z	0.000	0.000	3.326

<r²>	290.565
(<r²>)^1/2	17.046

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)