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	hartrees
Energy at 0K	-622.822994
Energy at 298.15K
HF Energy	-622.822994
Nuclear repulsion energy	172.206117

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	999	999	198.43	2.44	0.63	0.77
2	A	751	751	202.65	6.75	0.75	0.86
3	A	717	717	238.21	6.73	0.72	0.84
4	A	421	421	1.88	10.71	0.06	0.11
5	A	318	318	0.07	5.84	0.64	0.78
6	A	274	274	0.22	5.85	0.75	0.86
7	A	246	246	0.33	13.06	0.26	0.42
8	A	180	180	0.02	6.96	0.70	0.82
9	A	141	141	0.18	7.65	0.68	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.463	0.345
F2	0.525	0.688	1.724
Cl3	0.726	2.077	-0.486
Br4	1.826	-0.838	-0.149
I5	-1.576	-0.282	-0.078

	C1	F2	Cl3	Br4	I5
C1		1.4009	1.8403	1.9747	2.1767
F2	1.4009		2.6183	2.7444	2.9328
Cl3	1.8403	2.6183		3.1341	3.3209
Br4	1.9747	2.7444	3.1341		3.4479
I5	2.1767	2.9328	3.3209	3.4479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	106.985	F2	C1	Br4	107.568
F2	C1	I5	108.159	Cl3	C1	Br4	110.427
Cl3	C1	I5	111.245	Br4	C1	I5	112.220

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: wB97X-D/SDD

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	-0.385
2	F	-0.150
3	Cl	0.082
4	Br	0.179
5	I	0.274

	x	y	z	Total
	-0.828	-0.941	-0.961	1.579
CHELPG
AIM
ESP

	x	y	z
x	10.999	0.194	-0.008
y	0.194	7.702	-0.135
z	-0.008	-0.135	4.016

<r²>	205.694
(<r²>)^1/2	14.342