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	hartrees
Energy at 0K	-793.989339
Energy at 298.15K
HF Energy	-793.989339
Nuclear repulsion energy	160.860304

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'	3047	3047	1.28	101.37	0.06	0.11
2	A'	1366	1366	0.77	11.24	0.69	0.82
3	A'	1145	1145	44.15	4.11	0.15	0.26
4	A'	751	751	96.34	2.59	0.75	0.86
5	A'	545	545	20.05	20.42	0.14	0.24
6	A'	191	191	0.12	7.04	0.40	0.57
7	A"	3130	3130	3.89	49.26	0.75	0.86
8	A"	1081	1081	0.07	2.77	0.75	0.86
9	A"	767	767	4.82	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	-1.074	0.000
Cl2	-0.440	-2.320	0.000
I3	0.000	0.910	0.000
H4	1.391	-1.164	0.904
H5	1.391	-1.164	-0.904

	C1	Cl2	I3	H4	H5
C1		1.7466	2.1329	1.0927	1.0927
Cl2	1.7466		3.2591	2.3465	2.3465
I3	2.1329	3.2591		2.6556	2.6556
H4	1.0927	2.3465	2.6556		1.8087
H5	1.0927	2.3465	2.6556	1.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.923	Cl2	C1	H4	109.294
Cl2	C1	H5	109.294	I3	C1	H4	106.304
I3	C1	H5	106.304	H4	C1	H5	111.716

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: LSDA/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	-0.270
2	Cl	-0.061
3	I	-0.003
4	H	0.167
5	H	0.167

	x	y	z	Total
	1.382	-0.191	0.000	1.395
CHELPG
AIM
ESP

	x	y	z
x	6.954	0.241	0.000
y	0.241	11.196	0.000
z	0.000	0.000	6.059

<r²>	162.812
(<r²>)^1/2	12.760

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: LSDA/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)