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	hartrees
Energy at 0K	-712.930297
Energy at 298.15K
HF Energy	-712.930297
Nuclear repulsion energy	505.877178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1759	1739	159.86
2	A'	1327	1312	239.75
3	A'	1272	1258	213.34
4	A'	1170	1157	141.15
5	A'	1130	1117	179.63
6	A'	996	985	319.80
7	A'	737	729	8.41
8	A'	635	628	11.46
9	A'	579	572	0.04
10	A'	494	489	2.67
11	A'	359	355	0.33
12	A'	351	347	0.97
13	A'	253	250	0.63
14	A'	173	171	1.40
15	A"	1080	1067	307.37
16	A"	623	616	0.70
17	A"	540	534	0.80
18	A"	442	437	1.46
19	A"	235	232	0.59
20	A"	117	116	0.26
21	A"	31	31	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.433	0.000
C2	-0.502	0.180	0.000
C3	0.282	-1.104	0.000
F4	-0.818	2.490	0.000
F5	1.253	1.766	0.000
F6	-1.839	-0.008	0.000
F7	1.615	-0.882	0.000
F8	-0.024	-1.852	1.092
F9	-0.024	-1.852	-1.092

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3409	2.5554	1.3225	1.3199	2.3168	2.8364	3.4618	3.4618
C2	1.3409		1.5045	2.3322	2.3657	1.3499	2.3681	2.3561	2.3561
C3	2.5554	1.5045		3.7594	3.0304	2.3873	1.3511	1.3589	1.3589
F4	1.3225	2.3322	3.7594		2.1938	2.6988	4.1586	4.5479	4.5479
F5	1.3199	2.3657	3.0304	2.1938		3.5644	2.6732	3.9898	3.9898
F6	2.3168	1.3499	2.3873	2.6988	3.5644		3.5623	2.8086	2.8086
F7	2.8364	2.3681	1.3511	4.1586	2.6732	3.5623		2.1954	2.1954
F8	3.4618	2.3561	1.3589	4.5479	3.9898	2.8086	2.1954		2.1849
F9	3.4618	2.3561	1.3589	4.5479	3.9898	2.8086	2.1954	2.1849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.728	C1	C2	F6	118.860
C2	C1	F4	122.245	C2	C1	F5	125.512
C2	C3	F7	111.943	C2	C3	F8	110.637
C2	C3	F9	110.637	C3	C2	F6	113.412
F4	C1	F5	112.243	F7	C3	F8	108.218
F7	C3	F9	108.218	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: PBEPBEultrafine/TZVP

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	0.309
2	C	-0.020
3	C	0.312
4	F	-0.090
5	F	-0.082
6	F	-0.115
7	F	-0.107
8	F	-0.104
9	F	-0.104

	x	y	z	Total
	0.203	1.137	0.000	1.155
CHELPG
AIM
ESP

	x	y	z
x	5.833	0.414	0.000
y	0.414	7.617	0.000
z	0.000	0.000	4.407

<r²>	299.946
(<r²>)^1/2	17.319

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)