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	hartrees
Energy at 0K	-7387.593559
Energy at 298.15K
HF Energy	-7387.593559
Nuclear repulsion energy	275.460798

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'	3089	3073	2.00	100.08	0.09	0.16
2	A'	1432	1424	1.57	19.70	0.72	0.84
3	A'	1187	1181	71.46	2.12	0.67	0.80
4	A'	584	581	136.51	10.28	0.29	0.45
5	A'	501	498	18.60	15.48	0.26	0.41
6	A'	175	174	0.37	13.25	0.52	0.68
7	A"	3187	3170	0.00	60.41	0.75	0.86
8	A"	1085	1079	0.01	15.74	0.75	0.86
9	A"	766	762	8.05	6.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.850	-1.085	0.000
Cl2	-0.468	-2.472	0.000
I3	0.000	0.962	0.000
H4	1.430	-1.220	0.914
H5	1.430	-1.220	-0.914

	C1	Cl2	I3	H4	H5
C1		1.9140	2.2160	1.0910	1.0910
Cl2	1.9140		3.4656	2.4511	2.4511
I3	2.2160	3.4656		2.7644	2.7644
H4	1.0910	2.4511	2.7644		1.8277
H5	1.0910	2.4511	2.7644	1.8277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.897	Cl2	C1	H4	106.043
Cl2	C1	H5	106.043	I3	C1	H4	108.589
I3	C1	H5	108.589	H4	C1	H5	113.788

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: BLYP/3-21G

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	-0.742
2	Cl	-0.009
3	I	0.187
4	H	0.282
5	H	0.282

	x	y	z	Total
	1.863	0.609	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	4.184	0.199	0.000
y	0.199	9.864	0.000
z	0.000	0.000	2.876

<r²>	206.722
(<r²>)^1/2	14.378

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)