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	hartrees
Energy at 0K	-7388.630569
Energy at 298.15K
HF Energy	-7388.630569
Nuclear repulsion energy	286.848874

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'	3166	3023	0.91	84.02	0.09	0.16
2	A'	1496	1429	0.79	17.78	0.72	0.84
3	A'	1259	1202	50.46	4.75	0.29	0.45
4	A'	704	672	98.14	5.09	0.72	0.84
5	A'	561	536	12.70	21.10	0.17	0.29
6	A'	195	186	0.25	7.36	0.46	0.63
7	A"	3250	3104	1.67	56.28	0.75	0.86
8	A"	1178	1124	0.05	10.11	0.75	0.86
9	A"	812	775	7.96	2.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.807	-1.088	0.000
Cl2	-0.450	-2.351	0.000
I3	0.000	0.922	0.000
H4	1.407	-1.193	0.898
H5	1.407	-1.193	-0.898

	C1	Cl2	I3	H4	H5
C1		1.7821	2.1661	1.0848	1.0848
Cl2	1.7821		3.3041	2.3659	2.3659
I3	2.1661	3.3041		2.6941	2.6941
H4	1.0848	2.3659	2.6941		1.7951
H5	1.0848	2.3659	2.6941	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.266	Cl2	C1	H4	108.779
Cl2	C1	H5	108.779	I3	C1	H4	107.197
I3	C1	H5	107.197	H4	C1	H5	111.661

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B1B95/3-21G*

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	-0.688
2	Cl	0.003
3	I	0.084
4	H	0.300
5	H	0.300

	x	y	z	Total
	1.567	0.098	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	5.645	0.231	0.000
y	0.231	9.594	0.000
z	0.000	0.000	4.792

<r²>	191.280
(<r²>)^1/2	13.830

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)