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	hartrees
Energy at 0K	-65.619410
Energy at 298.15K
HF Energy	-65.619410
Nuclear repulsion energy	41.714617

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'	3167	3044	9.72	129.95	0.06	0.11
2	A'	1443	1387	0.12	18.34	0.63	0.77
3	A'	1249	1201	59.87	1.88	0.65	0.78
4	A'	650	624	112.94	11.90	0.44	0.61
5	A'	514	494	24.63	23.20	0.25	0.39
6	A'	189	182	0.14	14.23	0.56	0.72
7	A"	3273	3146	1.70	61.75	0.75	0.86
8	A"	1139	1095	0.43	13.59	0.75	0.86
9	A"	809	777	10.66	9.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.825	-1.075	0.000
Cl2	-0.458	-2.421	0.000
I3	0.000	0.943	0.000
H4	1.415	-1.189	0.905
H5	1.415	-1.189	-0.905

	C1	Cl2	I3	H4	H5
C1		1.8595	2.1802	1.0867	1.0867
Cl2	1.8595		3.3945	2.4179	2.4179
I3	2.1802	3.3945		2.7144	2.7144
H4	1.0867	2.4179	2.7144		1.8109
H5	1.0867	2.4179	2.7144	1.8109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.108	Cl2	C1	H4	107.383
Cl2	C1	H5	107.383	I3	C1	H4	107.619
I3	C1	H5	107.619	H4	C1	H5	112.860

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3LYP/LANL2DZ

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	-0.716
2	Cl	-0.038
3	I	0.135
4	H	0.310
5	H	0.310

	x	y	z	Total
	1.913	0.397	0.000	1.954
CHELPG
AIM
ESP

	x	y	z
x	3.472	-0.298	0.000
y	-0.298	9.400	0.000
z	0.000	0.000	1.941

<r²>	92.413
(<r²>)^1/2	9.613

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)