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	hartrees
Energy at 0K	-3469.895596
Energy at 298.15K
HF Energy	-3469.895596
Nuclear repulsion energy	588.690282

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	1060	1060	164.57	4.69	0.43	0.61
2	A	755	755	212.99	7.82	0.43	0.60
3	A	687	687	231.82	13.02	0.63	0.77
4	A	445	445	0.59	8.60	0.03	0.05
5	A	319	319	0.40	3.52	0.40	0.57
6	A	269	269	0.22	3.05	0.73	0.85
7	A	238	238	0.29	8.51	0.15	0.26
8	A	171	171	0.06	3.46	0.60	0.75
9	A	129	129	0.07	3.21	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.487	0.351
F2	0.528	0.705	1.674
Cl3	0.718	2.013	-0.491
Br4	1.796	-0.825	-0.142
I5	-1.556	-0.275	-0.073

	C1	F2	Cl3	Br4	I5
C1		1.3439	1.7659	1.9536	2.1739
F2	1.3439		2.5369	2.6921	2.8903
Cl3	1.7659	2.5369		3.0563	3.2530
Br4	1.9536	2.6921	3.0563		3.3976
I5	2.1739	2.8903	3.2530	3.3976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.565	F2	C1	Br4	108.020
F2	C1	I5	108.170	Cl3	C1	Br4	110.405
Cl3	C1	I5	110.890	Br4	C1	I5	110.692

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: TPSSh/Def2TZVPP

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	0.194
2	F	-0.104
3	Cl	-0.043
4	Br	-0.046
5	I	-0.001

	x	y	z	Total
	-0.368	-0.157	-0.399	0.565
CHELPG
AIM
ESP

	x	y	z
x	14.245	0.230	-0.081
y	0.230	11.499	-0.252
z	-0.081	-0.252	8.488

<r²>	358.960
(<r²>)^1/2	18.946