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	hartrees
Energy at 0K	-713.444479
Energy at 298.15K
HF Energy	-713.444479
Nuclear repulsion energy	513.392172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1866	1788	173.31
2	A'	1421	1362	239.28
3	A'	1364	1308	220.16
4	A'	1244	1192	188.87
5	A'	1231	1180	145.70
6	A'	1060	1016	298.11
7	A'	783	750	12.86
8	A'	666	638	16.09
9	A'	608	583	0.28
10	A'	522	500	3.56
11	A'	375	360	0.55
12	A'	365	350	0.76
13	A'	251	241	0.89
14	A'	219	210	1.66
15	A"	1186	1137	299.29
16	A"	683	655	2.06
17	A"	580	556	0.46
18	A"	467	448	2.64
19	A"	249	238	0.72
20	A"	128	122	0.32
21	A"	43	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.412	0.000
C2	-0.504	0.180	0.000
C3	0.276	-1.093	0.000
F4	-0.791	2.463	0.000
F5	1.238	1.730	0.000
F6	-1.821	-0.003	0.000
F7	1.585	-0.867	0.000
F8	-0.022	-1.828	1.073
F9	-0.022	-1.828	-1.073

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3230	2.5231	1.3022	1.2999	2.2888	2.7888	3.4133	3.4133
C2	1.3230		1.4931	2.3015	2.3317	1.3301	2.3361	2.3271	2.3271
C3	2.5231	1.4931		3.7133	2.9823	2.3642	1.3274	1.3346	1.3346
F4	1.3022	2.3015	3.7133		2.1576	2.6728	4.0909	4.4898	4.4898
F5	1.2999	2.3317	2.9823	2.1576		3.5160	2.6200	3.9241	3.9241
F6	2.2888	1.3301	2.3642	2.6728	3.5160		3.5137	2.7784	2.7784
F7	2.7888	2.3361	1.3274	4.0909	2.6200	3.5137		2.1580	2.1580
F8	3.4133	2.3271	1.3346	4.4898	3.9241	2.7784	2.1580		2.1465
F9	3.4133	2.3271	1.3346	4.4898	3.9241	2.7784	2.1580	2.1465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.158	C1	C2	F6	119.234
C2	C1	F4	122.489	C2	C1	F5	125.481
C2	C3	F7	111.702	C2	C3	F8	110.639
C2	C3	F9	110.639	C3	C2	F6	113.608
F4	C1	F5	112.030	F7	C3	F8	108.318
F7	C3	F9	108.318	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B1B95/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	0.350
2	C	0.299
3	C	1.060
4	F	-0.180
5	F	-0.242
6	F	-0.388
7	F	-0.295
8	F	-0.302
9	F	-0.302

	x	y	z	Total
	0.192	1.051	0.000	1.068
CHELPG
AIM
ESP

	x	y	z
x	6.187	0.346	0.000
y	0.346	7.906	0.000
z	0.000	0.000	4.939

<r²>	291.887
(<r²>)^1/2	17.085

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)