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	hartrees
Energy at 0K	-622.871735
Energy at 298.15K
HF Energy	-622.871735
Nuclear repulsion energy	170.586727

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	972	934	199.52	1.91	0.67	0.81
2	A	692	665	220.38	4.56	0.75	0.85
3	A	668	642	272.85	5.22	0.74	0.85
4	A	402	387	1.73	10.88	0.07	0.12
5	A	305	293	0.10	6.27	0.64	0.78
6	A	264	254	0.01	6.20	0.74	0.85
7	A	231	222	0.21	13.89	0.25	0.40
8	A	171	165	0.03	7.71	0.69	0.82
9	A	135	129	0.22	8.47	0.67	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.429	0.471	0.349
F2	0.528	0.693	1.735
Cl3	0.736	2.101	-0.489
Br4	1.847	-0.848	-0.150
I5	-1.594	-0.285	-0.079

	C1	F2	Cl3	Br4	I5
C1		1.4071	1.8579	2.0000	2.2021
F2	1.4071		2.6400	2.7697	2.9579
Cl3	1.8579	2.6400		3.1696	3.3595
Br4	2.0000	2.7697	3.1696		3.4881
I5	2.2021	2.9579	3.3595	3.4881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	107.107	F2	C1	Br4	107.491
F2	C1	I5	108.045	Cl3	C1	Br4	110.437
Cl3	C1	I5	111.397	Br4	C1	I5	112.126

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: B3LYP/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	-0.326
2	F	-0.143
3	Cl	0.084
4	Br	0.150
5	I	0.235

	x	y	z	Total
	-0.802	-0.814	-0.960	1.492
CHELPG
AIM
ESP

	x	y	z
x	11.785	0.208	-0.020
y	0.208	8.188	-0.152
z	-0.020	-0.152	4.227

<r²>	209.353
(<r²>)^1/2	14.469