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	hartrees
Energy at 0K	-7391.593514
Energy at 298.15K
HF Energy	-7391.593514
Nuclear repulsion energy	277.481175

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'	3110	3058	2.47	101.53	0.09	0.16
2	A'	1440	1415	1.30	18.69	0.72	0.84
3	A'	1205	1185	68.74	2.08	0.65	0.79
4	A'	591	581	140.77	10.01	0.31	0.47
5	A'	510	502	17.54	15.89	0.25	0.40
6	A'	181	178	0.40	12.91	0.52	0.68
7	A"	3213	3159	0.00	61.44	0.75	0.86
8	A"	1104	1086	0.01	15.51	0.75	0.86
9	A"	780	767	8.52	6.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.846	-1.078	0.000
Cl2	-0.466	-2.451	0.000
I3	0.000	0.954	0.000
H4	1.426	-1.212	0.913
H5	1.426	-1.212	-0.913

	C1	Cl2	I3	H4	H5
C1		1.8997	2.2013	1.0893	1.0893
Cl2	1.8997		3.4369	2.4388	2.4388
I3	2.2013	3.4369		2.7494	2.7494
H4	1.0893	2.4388	2.7494		1.8252
H5	1.0893	2.4388	2.7494	1.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.670	Cl2	C1	H4	106.167
Cl2	C1	H5	106.167	I3	C1	H4	108.566
I3	C1	H5	108.566	H4	C1	H5	113.812

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B97D3/3-21G

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	-0.793
2	Cl	-0.001
3	I	0.191
4	H	0.301
5	H	0.301

	x	y	z	Total
	1.906	0.568	0.000	1.989
CHELPG
AIM
ESP

	x	y	z
x	4.163	0.194	0.000
y	0.194	9.688	0.000
z	0.000	0.000	2.856

<r²>	203.722
(<r²>)^1/2	14.273

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)