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	hartrees
Energy at 0K	-7443.812695
Energy at 298.15K
HF Energy	-7443.776667
Nuclear repulsion energy	402.022239

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	3319	3319	2.60	44.03	0.37	0.54
2	A	1402	1402	50.33	5.76	0.74	0.85
3	A	1281	1281	81.85	7.85	0.75	0.86
4	A	1243	1243	74.65	4.19	0.63	0.77
5	A	803	803	146.80	11.14	0.55	0.71
6	A	630	630	33.90	13.17	0.20	0.34
7	A	408	408	5.29	5.07	0.30	0.46
8	A	293	293	0.78	4.35	0.59	0.74
9	A	195	195	1.32	5.75	0.57	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	0.525	0.413
H2	1.084	0.621	1.524
F3	1.305	1.706	-0.212
Cl4	2.230	-0.788	-0.068
I5	-1.068	-0.108	-0.018

	C1	H2	F3	Cl4	I5
C1		1.1197	1.3759	1.8797	2.1815
H2	1.1197		2.0586	2.4152	2.7454
F3	1.3759	2.0586		2.6639	2.9929
Cl4	1.8797	2.4152	2.6639		3.3676
I5	2.1815	2.7454	2.9929	3.3676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.738	H2	C1	Cl4	104.392
H2	C1	I5	108.182	F3	C1	Cl4	108.829
F3	C1	I5	112.578	Cl4	C1	I5	111.820

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B2PLYP/STO-3G

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	0.024
2	H	0.115
3	F	-0.045
4	Cl	-0.160
5	I	0.066

	x	y	z	Total
	-0.596	1.339	1.137	1.855
CHELPG
AIM
ESP

	x	y	z
x	5.720	-0.058	0.209
y	-0.058	2.413	0.272
z	0.209	0.272	1.218

<r²>	240.939
(<r²>)^1/2	15.522