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	hartrees
Energy at 0K	-795.334541
Energy at 298.15K
HF Energy	-795.334541
Nuclear repulsion energy	159.526122

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'	3130	3130	2.12	95.42	0.06	0.11
2	A'	1436	1436	0.04	11.07	0.65	0.79
3	A'	1207	1207	64.35	5.01	0.15	0.27
4	A'	740	740	98.32	3.93	0.75	0.86
5	A'	542	542	18.91	23.70	0.15	0.27
6	A'	193	193	0.15	6.84	0.39	0.56
7	A"	3215	3215	1.38	47.15	0.75	0.86
8	A"	1130	1130	0.00	2.42	0.75	0.86
9	A"	795	795	4.31	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-1.081	0.000
Cl2	-0.442	-2.344	0.000
I3	0.000	0.919	0.000
H4	1.389	-1.175	0.898
H5	1.389	-1.175	-0.898

	C1	Cl2	I3	H4	H5
C1		1.7648	2.1504	1.0831	1.0831
Cl2	1.7648		3.2928	2.3506	2.3506
I3	2.1504	3.2928		2.6684	2.6684
H4	1.0831	2.3506	2.6684		1.7953
H5	1.0831	2.3506	2.6684	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.135	Cl2	C1	H4	108.893
Cl2	C1	H5	108.893	I3	C1	H4	106.505
I3	C1	H5	106.505	H4	C1	H5	111.947

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B3PW91/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	-0.179
2	Cl	-0.100
3	I	-0.007
4	H	0.143
5	H	0.143

	x	y	z	Total
	1.437	-0.147	0.000	1.445
CHELPG
AIM
ESP

	x	y	z
x	6.907	0.211	0.000
y	0.211	11.132	0.000
z	0.000	0.000	6.025

<r²>	165.333
(<r²>)^1/2	12.858

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B3PW91/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)