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	hartrees
Energy at 0K	-795.125609
Energy at 298.15K
HF Energy	-795.125609
Nuclear repulsion energy	160.276534

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'	3157	3157	1.25	96.10	0.06	0.12
2	A'	1455	1455	0.02	10.64	0.64	0.78
3	A'	1226	1226	73.87	6.01	0.17	0.29
4	A'	763	763	90.32	5.82	0.75	0.86
5	A'	562	562	13.78	29.15	0.17	0.29
6	A'	198	198	0.23	6.32	0.40	0.58
7	A"	3240	3240	2.42	46.98	0.75	0.86
8	A"	1148	1148	0.00	2.69	0.75	0.86
9	A"	810	810	4.27	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	-1.073	0.000
Cl2	-0.445	-2.327	0.000
I3	0.000	0.912	0.000
H4	1.393	-1.172	0.896
H5	1.393	-1.172	-0.896

	C1	Cl2	I3	H4	H5
C1		1.7636	2.1385	1.0812	1.0812
Cl2	1.7636		3.2697	2.3483	2.3483
I3	2.1385	3.2697		2.6617	2.6617
H4	1.0812	2.3483	2.6617		1.7911
H5	1.0812	2.3483	2.6617	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.498	Cl2	C1	H4	108.898
Cl2	C1	H5	108.898	I3	C1	H4	106.870
I3	C1	H5	106.870	H4	C1	H5	111.841

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: M06-2X/cc-pVTZ-PP

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	-0.247
2	Cl	-0.085
3	I	-0.007
4	H	0.169
5	H	0.169

	x	y	z	Total
	1.465	-0.081	0.000	1.467
CHELPG
AIM
ESP

	x	y	z
x	6.835	0.169	0.000
y	0.169	10.970	0.000
z	0.000	0.000	5.926

<r²>	163.772
(<r²>)^1/2	12.797

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: M06-2X/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)