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	hartrees
Energy at 0K	-709.280509
Energy at 298.15K
HF Energy	-709.280509
Nuclear repulsion energy	507.612845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1880	1786	121.02
2	A'	1423	1351	219.38
3	A'	1383	1313	158.30
4	A'	1289	1224	114.69
5	A'	1256	1192	97.11
6	A'	1054	1001	205.45
7	A'	748	711	12.99
8	A'	642	610	17.62
9	A'	593	563	2.06
10	A'	495	470	5.64
11	A'	365	347	2.75
12	A'	353	336	0.25
13	A'	245	233	0.80
14	A'	193	183	2.56
15	A"	1252	1189	250.33
16	A"	708	672	7.10
17	A"	575	546	0.05
18	A"	456	433	4.89
19	A"	246	234	1.40
20	A"	132	126	0.35
21	A"	17	16	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	0.985	0.000
C2	-0.248	0.494	0.000
C3	-0.577	-0.947	0.000
F4	1.224	2.302	0.000
F5	2.102	0.269	0.000
F6	-1.325	1.327	0.000
F7	0.548	-1.710	0.000
F8	-1.325	-1.271	1.096
F9	-1.325	-1.271	-1.096

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3206	2.4796	1.3391	1.3332	2.3278	2.7297	3.4052	3.4052
C2	1.3206		1.4774	2.3313	2.3605	1.3615	2.3433	2.3400	2.3400
C3	2.4796	1.4774		3.7139	2.9410	2.3934	1.3592	1.3663	1.3663
F4	1.3391	2.3313	3.7139		2.2146	2.7289	4.0685	4.5236	4.5236
F5	1.3332	2.3605	2.9410	2.2146		3.5864	2.5159	3.9133	3.9133
F6	2.3278	1.3615	2.3934	2.7289	3.5864		3.5680	2.8195	2.8195
F7	2.7297	2.3433	1.3592	4.0685	2.5159	3.5680		2.2140	2.2140
F8	3.4052	2.3400	1.3663	4.5236	3.9133	2.8195	2.2140		2.1919
F9	3.4052	2.3400	1.3663	4.5236	3.9133	2.8195	2.2140	2.1919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.704	C1	C2	F6	120.422
C2	C1	F4	122.449	C2	C1	F5	125.614
C2	C3	F7	111.333	C2	C3	F8	110.691
C2	C3	F9	110.691	C3	C2	F6	114.874
F4	C1	F5	111.936	F7	C3	F8	108.653
F7	C3	F9	108.653	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: mPW1PW91/3-21G*

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	0.638
2	C	0.093
3	C	0.849
4	F	-0.253
5	F	-0.247
6	F	-0.256
7	F	-0.275
8	F	-0.275
9	F	-0.275

	x	y	z	Total
	0.815	0.594	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	5.474	0.691	0.000
y	0.691	4.335	0.000
z	0.000	0.000	2.440

<r²>	294.679
(<r²>)^1/2	17.166

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)