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	hartrees
Energy at 0K	-713.600431
Energy at 298.15K
HF Energy	-713.600431
Nuclear repulsion energy	509.993785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1829	1768	165.53
2	A'	1385	1339	233.03
3	A'	1324	1280	200.46
4	A'	1212	1172	137.23
5	A'	1194	1154	192.33
6	A'	1038	1003	302.00
7	A'	766	741	11.87
8	A'	657	635	13.25
9	A'	600	580	0.17
10	A'	511	494	2.95
11	A'	370	357	0.28
12	A'	361	349	1.11
13	A'	258	249	0.85
14	A'	175	169	1.34
15	A"	1151	1112	293.64
16	A"	668	646	1.50
17	A"	571	552	0.63
18	A"	463	447	2.40
19	A"	247	239	0.76
20	A"	127	122	0.29
21	A"	38	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.421	0.000
C2	-0.500	0.182	0.000
C3	0.280	-1.098	0.000
F4	-0.804	2.476	0.000
F5	1.244	1.749	0.000
F6	-1.828	-0.006	0.000
F7	1.599	-0.880	0.000
F8	-0.024	-1.838	1.081
F9	-0.024	-1.838	-1.081

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3274	2.5377	1.3119	1.3097	2.2999	2.8161	3.4334	3.4334
C2	1.3274		1.4991	2.3144	2.3446	1.3411	2.3527	2.3397	2.3397
C3	2.5377	1.4991		3.7352	3.0061	2.3742	1.3377	1.3446	1.3446
F4	1.3119	2.3144	3.7352		2.1729	2.6850	4.1278	4.5152	4.5152
F5	1.3097	2.3446	3.0061	2.1729		3.5377	2.6527	3.9549	3.9549
F6	2.2999	1.3411	2.3742	2.6850	3.5377		3.5372	2.7891	2.7891
F7	2.8161	2.3527	1.3377	4.1278	2.6527	3.5372		2.1732	2.1732
F8	3.4334	2.3397	1.3446	4.5152	3.9549	2.7891	2.1732		2.1623
F9	3.4334	2.3397	1.3446	4.5152	3.9549	2.7891	2.1732	2.1623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.642	C1	C2	F6	119.050
C2	C1	F4	122.533	C2	C1	F5	125.510
C2	C3	F7	111.944	C2	C3	F8	110.609
C2	C3	F9	110.609	C3	C2	F6	113.308
F4	C1	F5	111.957	F7	C3	F8	108.232
F7	C3	F9	108.232	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: B3LYPultrafine/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	0.340
2	C	-0.033
3	C	0.527
4	F	-0.113
5	F	-0.101
6	F	-0.150
7	F	-0.151
8	F	-0.160
9	F	-0.160

	x	y	z	Total
	0.192	1.067	0.000	1.084
CHELPG
AIM
ESP

	x	y	z
x	5.534	0.378	0.000
y	0.378	7.216	0.000
z	0.000	0.000	4.116

<r²>	295.342
(<r²>)^1/2	17.186

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)