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	hartrees
Energy at 0K	-7347.077022
Energy at 298.15K
HF Energy	-7347.077022
Nuclear repulsion energy	285.077501

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'	3376	3376	0.62	41.04	0.13	0.23
2	A'	1615	1615	0.62	15.50	0.71	0.83
3	A'	1356	1356	55.19	1.71	0.74	0.85
4	A'	848	848	69.65	8.71	0.50	0.67
5	A'	628	628	14.32	14.04	0.22	0.36
6	A'	214	214	1.27	5.56	0.55	0.71
7	A"	3502	3502	0.66	32.20	0.75	0.86
8	A"	1251	1251	0.13	13.12	0.75	0.86
9	A"	866	866	0.06	2.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-1.041	0.000
Cl2	-0.447	-2.393	0.000
I3	0.000	0.930	0.000
H4	1.416	-1.189	0.899
H5	1.416	-1.189	-0.899

	C1	Cl2	I3	H4	H5
C1		1.8352	2.1257	1.1031	1.1031
Cl2	1.8352		3.3534	2.3935	2.3935
I3	2.1257	3.3534		2.7031	2.7031
H4	1.1031	2.3935	2.7031		1.7978
H5	1.1031	2.3935	2.7031	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.501	Cl2	C1	H4	106.413
Cl2	C1	H5	106.413	I3	C1	H4	109.580
I3	C1	H5	109.580	H4	C1	H5	109.152

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: wB97X-D/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	-0.202
2	Cl	-0.133
3	I	0.084
4	H	0.125
5	H	0.125

	x	y	z	Total
	1.873	0.444	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	1.873	-0.010	0.000
y	-0.010	5.079	0.000
z	0.000	0.000	1.014

<r²>	193.526
(<r²>)^1/2	13.911

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)