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	hartrees
Energy at 0K	-795.359485
Energy at 298.15K
HF Energy	-795.359485
Nuclear repulsion energy	158.376786

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'	3129	3129	2.35	95.27	0.06	0.12
2	A'	1443	1443	0.01	11.64	0.64	0.78
3	A'	1209	1209	70.01	5.30	0.16	0.27
4	A'	713	713	101.23	4.29	0.73	0.85
5	A'	525	525	21.77	25.23	0.16	0.28
6	A'	190	190	0.13	7.43	0.39	0.56
7	A"	3212	3212	1.00	48.13	0.75	0.86
8	A"	1128	1128	0.00	2.51	0.75	0.86
9	A"	794	794	4.13	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	-1.091	0.000
Cl2	-0.444	-2.364	0.000
I3	0.000	0.926	0.000
H4	1.391	-1.185	0.897
H5	1.391	-1.185	-0.897

	C1	Cl2	I3	H4	H5
C1		1.7773	2.1682	1.0810	1.0810
Cl2	1.7773		3.3202	2.3590	2.3590
I3	2.1682	3.3202		2.6826	2.6826
H4	1.0810	2.3590	2.6826		1.7944
H5	1.0810	2.3590	2.6826	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.239	Cl2	C1	H4	108.791
Cl2	C1	H5	108.791	I3	C1	H4	106.440
I3	C1	H5	106.440	H4	C1	H5	112.192

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3LYPultrafine/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	-0.193
2	Cl	-0.102
3	I	-0.002
4	H	0.148
5	H	0.148

	x	y	z	Total
	1.435	-0.098	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	6.905	0.205	0.000
y	0.205	11.285	0.000
z	0.000	0.000	6.001

<r²>	167.720
(<r²>)^1/2	12.951

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)