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	hartrees
Energy at 0K	-710.298614
Energy at 298.15K
HF Energy	-710.298614
Nuclear repulsion energy	513.916583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1813	1799	156.99
2	A'	1393	1382	220.77
3	A'	1345	1335	229.54
4	A'	1233	1223	148.38
5	A'	1186	1177	152.60
6	A'	1042	1034	286.37
7	A'	768	762	9.69
8	A'	650	645	15.61
9	A'	593	588	0.18
10	A'	502	498	3.46
11	A'	364	361	0.51
12	A'	355	353	0.95
13	A'	242	240	0.70
14	A'	168	167	1.04
15	A"	1136	1127	285.49
16	A"	660	655	1.34
17	A"	559	555	0.23
18	A"	450	446	1.63
19	A"	237	235	0.42
20	A"	120	119	0.24
21	A"	38	38	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	1.410	0.000
C2	-0.507	0.172	0.000
C3	0.275	-1.086	0.000
F4	-0.793	2.457	0.000
F5	1.240	1.724	0.000
F6	-1.820	-0.010	0.000
F7	1.583	-0.849	0.000
F8	-0.021	-1.826	1.074
F9	-0.021	-1.826	-1.074

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3296	2.5134	1.3014	1.2989	2.2924	2.7704	3.4097	3.4097
C2	1.3296		1.4813	2.3025	2.3362	1.3262	2.3260	2.3203	2.3203
C3	2.5134	1.4813		3.7006	2.9714	2.3550	1.3295	1.3371	1.3371
F4	1.3014	2.3025	3.7006		2.1612	2.6723	4.0717	4.4830	4.4830
F5	1.2989	2.3362	2.9714	2.1612		3.5172	2.5963	3.9176	3.9176
F6	2.2924	1.3262	2.3550	2.6723	3.5172		3.5051	2.7731	2.7731
F7	2.7704	2.3260	1.3295	4.0717	2.5963	3.5051		2.1631	2.1631
F8	3.4097	2.3203	1.3371	4.4830	3.9176	2.7731	2.1631		2.1474
F9	3.4097	2.3203	1.3371	4.4830	3.9176	2.7731	2.1631	2.1474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.723	C1	C2	F6	119.354
C2	C1	F4	122.124	C2	C1	F5	125.446
C2	C3	F7	111.574	C2	C3	F8	110.723
C2	C3	F9	110.723	C3	C2	F6	113.923
F4	C1	F5	112.430	F7	C3	F8	108.416
F7	C3	F9	108.416	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: SVWN/aug-cc-pVTZ

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	0.392
2	C	0.288
3	C	0.946
4	F	-0.175
5	F	-0.237
6	F	-0.373
7	F	-0.276
8	F	-0.283
9	F	-0.283

	x	y	z	Total
	0.155	1.104	0.000	1.115
CHELPG
AIM
ESP

	x	y	z
x	6.544	0.321	0.000
y	0.321	8.368	0.000
z	0.000	0.000	5.206

<r²>	291.048
(<r²>)^1/2	17.060

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)