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	hartrees
Energy at 0K	-509.628506
Energy at 298.15K
HF Energy	-509.628506
Nuclear repulsion energy	74.784286

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'	3364	3029	15.70	147.63	0.07	0.13
2	A'	1578	1421	1.54	22.70	0.55	0.71
3	A'	1365	1229	111.70	4.91	0.41	0.58
4	A'	709	638	121.72	28.49	0.59	0.74
5	A'	562	506	14.79	48.94	0.21	0.35
6	A'	206	186	0.46	13.83	0.56	0.72
7	A"	3471	3125	0.46	76.36	0.75	0.86
8	A"	1251	1126	1.05	16.52	0.75	0.86
9	A"	878	791	8.17	9.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.825	-1.066	0.000
Cl2	-0.457	-2.393	0.000
I3	0.000	0.933	0.000
H4	1.409	-1.182	0.890
H5	1.409	-1.182	-0.890

	C1	Cl2	I3	H4	H5
C1		1.8446	2.1628	1.0705	1.0705
Cl2	1.8446		3.3574	2.3957	2.3957
I3	2.1628	3.3574		2.6926	2.6926
H4	1.0705	2.3957	2.6926		1.7791
H5	1.0705	2.3957	2.6926	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.577	Cl2	C1	H4	107.549
Cl2	C1	H5	107.549	I3	C1	H4	107.936
I3	C1	H5	107.936	H4	C1	H5	112.388

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: HF/SDD

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	-0.691
2	Cl	-0.072
3	I	0.170
4	H	0.296
5	H	0.296

	x	y	z	Total
	2.183	0.480	0.000	2.235
CHELPG
AIM
ESP

	x	y	z
x	3.628	-0.420	0.000
y	-0.420	9.530	0.000
z	0.000	0.000	2.073

<r²>	151.526
(<r²>)^1/2	12.310

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)