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	hartrees
Energy at 0K	-713.353926
Energy at 298.15K
HF Energy	-713.353926
Nuclear repulsion energy	507.593728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1836	1770	172.97
2	A'	1386	1336	235.73
3	A'	1325	1277	218.59
4	A'	1207	1164	143.24
5	A'	1191	1149	208.02
6	A'	1029	992	314.32
7	A'	756	729	10.89
8	A'	646	623	15.36
9	A'	590	569	0.26
10	A'	501	483	3.72
11	A'	365	352	0.40
12	A'	357	344	1.27
13	A'	255	246	0.98
14	A'	169	163	1.50
15	A"	1147	1106	318.96
16	A"	648	625	1.80
17	A"	556	536	1.07
18	A"	453	437	3.18
19	A"	241	233	0.97
20	A"	123	119	0.41
21	A"	24	23	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.428	0.000
C2	-0.498	0.181	0.000
C3	0.280	-1.103	0.000
F4	-0.814	2.485	0.000
F5	1.250	1.761	0.000
F6	-1.833	-0.006	0.000
F7	1.608	-0.884	0.000
F8	-0.025	-1.847	1.087
F9	-0.025	-1.847	-1.087

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3336	2.5488	1.3192	1.3174	2.3077	2.8295	3.4500	3.4500
C2	1.3336		1.5014	2.3253	2.3563	1.3477	2.3595	2.3488	2.3488
C3	2.5488	1.5014		3.7507	3.0235	2.3807	1.3452	1.3518	1.3518
F4	1.3192	2.3253	3.7507		2.1869	2.6914	4.1483	4.5349	4.5349
F5	1.3174	2.3563	3.0235	2.1869		3.5533	2.6687	3.9775	3.9775
F6	2.3077	1.3477	2.3807	2.6914	3.5533		3.5505	2.7997	2.7997
F7	2.8295	2.3595	1.3452	4.1483	2.6687	3.5505		2.1846	2.1846
F8	3.4500	2.3488	1.3518	4.5349	3.9775	2.7997	2.1846		2.1737
F9	3.4500	2.3488	1.3518	4.5349	3.9775	2.7997	2.1846	2.1737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.971	C1	C2	F6	118.782
C2	C1	F4	122.461	C2	C1	F5	125.454
C2	C3	F7	111.850	C2	C3	F8	110.705
C2	C3	F9	110.705	C3	C2	F6	113.247
F4	C1	F5	112.084	F7	C3	F8	108.191
F7	C3	F9	108.191	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYP/6-31+G**

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	0.564
2	C	0.206
3	C	0.960
4	F	-0.264
5	F	-0.275
6	F	-0.315
7	F	-0.319
8	F	-0.278
9	F	-0.278

	x	y	z	Total
	0.243	1.073	0.000	1.101
CHELPG
AIM
ESP

	x	y	z
x	5.970	0.441	0.000
y	0.441	7.747	0.000
z	0.000	0.000	4.630

<r²>	298.509
(<r²>)^1/2	17.277

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)