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	hartrees
Energy at 0K	-710.107430
Energy at 298.15K
HF Energy	-710.107430
Nuclear repulsion energy	505.201610

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'	2019	1817	195.00	31.40	0.37	0.54
2	A'	1478	1330	203.31	7.84	0.08	0.15
3	A'	1394	1254	200.98	3.24	0.27	0.42
4	A'	1279	1151	95.43	4.83	0.52	0.68
5	A'	1253	1128	230.31	0.63	0.33	0.49
6	A'	1057	951	293.78	1.20	0.72	0.84
7	A'	765	688	16.12	12.29	0.04	0.08
8	A'	663	596	26.11	3.41	0.46	0.63
9	A'	611	550	3.26	1.72	0.65	0.79
10	A'	509	458	12.19	0.90	0.69	0.82
11	A'	379	341	3.81	2.23	0.52	0.69
12	A'	370	333	1.50	4.31	0.52	0.68
13	A'	268	241	2.30	0.07	0.33	0.50
14	A'	180	162	3.99	0.07	0.47	0.64
15	A"	1245	1120	331.99	10.43	0.75	0.86
16	A"	755	680	9.83	11.24	0.75	0.86
17	A"	591	532	0.97	4.86	0.75	0.86
18	A"	470	423	13.58	0.90	0.75	0.86
19	A"	262	236	4.25	0.61	0.75	0.86
20	A"	143	129	1.44	0.78	0.75	0.86
21	A"	33	29	0.00	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	1.419	0.000
C2	-0.492	0.189	0.000
C3	0.278	-1.095	0.000
F4	-0.820	2.492	0.000
F5	1.258	1.765	0.000
F6	-1.840	-0.016	0.000
F7	1.622	-0.888	0.000
F8	-0.029	-1.847	1.098
F9	-0.029	-1.847	-1.098

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3141	2.5322	1.3334	1.3330	2.3106	2.8372	3.4457	3.4457
C2	1.3141		1.4972	2.3260	2.3553	1.3634	2.3735	2.3595	2.3595
C3	2.5322	1.4972		3.7510	3.0230	2.3771	1.3605	1.3658	1.3658
F4	1.3334	2.3260	3.7510		2.2023	2.7071	4.1705	4.5454	4.5454
F5	1.3330	2.3553	3.0230	2.2023		3.5738	2.6778	3.9885	3.9885
F6	2.3106	1.3634	2.3771	2.7071	3.5738		3.5711	2.8003	2.8003
F7	2.8372	2.3735	1.3605	4.1705	2.6778	3.5711		2.2026	2.2026
F8	3.4457	2.3595	1.3658	4.5454	3.9885	2.8003	2.2026		2.1956
F9	3.4457	2.3595	1.3658	4.5454	3.9885	2.8003	2.2026	2.1956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.392	C1	C2	F6	119.293
C2	C1	F4	122.939	C2	C1	F5	125.691
C2	C3	F7	112.226	C2	C3	F8	110.921
C2	C3	F9	110.921	C3	C2	F6	112.315
F4	C1	F5	111.370	F7	C3	F8	107.785
F7	C3	F9	107.785	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/LANL2DZ

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	0.630
2	C	0.212
3	C	0.760
4	F	-0.258
5	F	-0.248
6	F	-0.281
7	F	-0.270
8	F	-0.272
9	F	-0.272

	x	y	z	Total
	0.273	1.176	0.000	1.208
CHELPG
AIM
ESP

	x	y	z
x	4.434	0.649	0.000
y	0.649	5.893	0.000
z	0.000	0.000	2.947

<r²>	302.208
(<r²>)^1/2	17.384

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)