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	hartrees
Energy at 0K	-712.642878
Energy at 298.15K	-712.634123
HF Energy	-710.163442
Nuclear repulsion energy	517.598391

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'	2049	2049	221.26	31.10	0.32	0.48
2	A'	1564	1564	309.84	1.85	0.13	0.23
3	A'	1493	1493	233.00	1.72	0.13	0.23
4	A'	1395	1395	185.05	1.31	0.56	0.72
5	A'	1331	1331	253.14	0.62	0.33	0.49
6	A'	1141	1141	358.95	0.66	0.70	0.82
7	A'	844	844	21.41	6.12	0.03	0.07
8	A'	721	721	20.22	2.22	0.31	0.47
9	A'	661	661	1.50	1.12	0.71	0.83
10	A'	564	564	4.66	0.56	0.61	0.76
11	A'	404	404	0.28	1.74	0.75	0.86
12	A'	394	394	2.20	2.60	0.35	0.52
13	A'	273	273	1.76	0.03	0.22	0.36
14	A'	190	190	2.30	0.08	0.50	0.67
15	A"	1363	1363	369.76	2.93	0.75	0.86
16	A"	766	766	7.97	9.68	0.75	0.86
17	A"	646	646	1.20	3.29	0.75	0.86
18	A"	522	522	7.72	0.57	0.75	0.86
19	A"	274	274	2.18	0.43	0.75	0.86
20	A"	144	144	0.66	0.61	0.75	0.86
21	A"	42	42	0.01	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.407	0.000
C2	-0.500	0.187	0.000
C3	0.277	-1.094	0.000
F4	-0.777	2.452	0.000
F5	1.225	1.721	0.000
F6	-1.808	-0.003	0.000
F7	1.570	-0.878	0.000
F8	-0.023	-1.813	1.060
F9	-0.023	-1.813	-1.060

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3101	2.5191	1.2886	1.2876	2.2744	2.7862	3.3896	3.3896
C2	1.3101		1.4977	2.2828	2.3086	1.3222	2.3277	2.3122	2.3122
C3	2.5191	1.4977		3.6998	2.9702	2.3536	1.3110	1.3151	1.3151
F4	1.2886	2.2828	3.6998		2.1320	2.6628	4.0748	4.4588	4.4588
F5	1.2876	2.3086	2.9702	2.1320		3.4890	2.6219	3.8944	3.8944
F6	2.2744	1.3222	2.3536	2.6628	3.4890		3.4901	2.7539	2.7539
F7	2.7862	2.3277	1.3110	4.0748	2.6219	3.4901		2.1296	2.1296
F8	3.3896	2.3122	1.3151	4.4588	3.8944	2.7539	2.1296		2.1193
F9	3.3896	2.3122	1.3151	4.4588	3.8944	2.7539	2.1296	2.1193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.450	C1	C2	F6	119.538
C2	C1	F4	122.897	C2	C1	F5	125.409
C2	C3	F7	111.771	C2	C3	F8	110.406
C2	C3	F9	110.406	C3	C2	F6	113.012
F4	C1	F5	111.694	F7	C3	F8	108.377
F7	C3	F9	108.377	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: CBS-Q

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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All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)