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	hartrees
Energy at 0K	-710.275865
Energy at 298.15K
HF Energy	-710.275865
Nuclear repulsion energy	515.913723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	2033	1852	218.02	37.83	0.23	0.38
2	A'	1548	1410	247.30	3.05	0.15	0.27
3	A'	1467	1336	231.18	1.46	0.15	0.27
4	A'	1356	1235	184.58	1.75	0.57	0.73
5	A'	1313	1195	220.31	0.66	0.44	0.61
6	A'	1125	1024	341.02	0.57	0.70	0.82
7	A'	828	754	17.87	9.48	0.02	0.03
8	A'	710	647	19.84	1.96	0.25	0.40
9	A'	650	592	0.95	0.91	0.67	0.80
10	A'	553	504	4.60	0.54	0.57	0.73
11	A'	400	364	0.38	1.25	0.75	0.86
12	A'	391	356	2.00	2.87	0.25	0.40
13	A'	278	253	1.47	0.04	0.18	0.30
14	A'	186	169	1.69	0.12	0.38	0.55
15	A"	1317	1199	328.00	3.52	0.75	0.86
16	A"	767	698	5.27	7.96	0.75	0.86
17	A"	636	579	0.63	2.40	0.75	0.86
18	A"	508	463	4.77	0.37	0.75	0.86
19	A"	274	250	1.29	0.30	0.75	0.86
20	A"	144	131	0.50	0.44	0.75	0.86
21	A"	49	44	0.00	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.411	0.000
C2	-0.496	0.186	0.000
C3	0.279	-1.095	0.000
F4	-0.788	2.456	0.000
F5	1.226	1.738	0.000
F6	-1.808	-0.005	0.000
F7	1.578	-0.887	0.000
F8	-0.024	-1.818	1.063
F9	-0.024	-1.818	-1.063

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3126	2.5246	1.2938	1.2920	2.2779	2.8011	3.4004	3.4004
C2	1.3126		1.4976	2.2878	2.3179	1.3258	2.3349	2.3181	2.3181
C3	2.5246	1.4976		3.7074	2.9872	2.3542	1.3155	1.3215	1.3215
F4	1.2938	2.2878	3.7074		2.1378	2.6639	4.0947	4.4701	4.4701
F5	1.2920	2.3179	2.9872	2.1378		3.4990	2.6482	3.9171	3.9171
F6	2.2779	1.3258	2.3542	2.6639	3.4990		3.4985	2.7568	2.7568
F7	2.8011	2.3349	1.3155	4.0947	2.6482	3.4985		2.1368	2.1368
F8	3.4004	2.3181	1.3215	4.4701	3.9171	2.7568	2.1368		2.1270
F9	3.4004	2.3181	1.3215	4.4701	3.9171	2.7568	2.1368	2.1270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.769	C1	C2	F6	119.388
C2	C1	F4	122.748	C2	C1	F5	125.722
C2	C3	F7	112.045	C2	C3	F8	110.473
C2	C3	F9	110.473	C3	C2	F6	112.843
F4	C1	F5	111.530	F7	C3	F8	108.256
F7	C3	F9	108.256	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/aug-cc-pVDZ

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	1.508
2	C	0.067
3	C	2.064
4	F	-0.563
5	F	-0.577
6	F	-0.729
7	F	-0.620
8	F	-0.575
9	F	-0.575

	x	y	z	Total
	0.274	1.051	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	5.421	0.403	0.000
y	0.403	7.039	0.000
z	0.000	0.000	4.437

<r²>	290.574
(<r²>)^1/2	17.046

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)