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	hartrees
Energy at 0K	-794.995347
Energy at 298.15K
HF Energy	-794.995347
Nuclear repulsion energy	158.305717

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'	3056	3056	2.31	98.29	0.06	0.11
2	A'	1386	1386	0.02	11.37	0.67	0.80
3	A'	1156	1156	57.98	3.94	0.13	0.23
4	A'	707	707	104.44	2.80	0.72	0.84
5	A'	515	515	24.78	21.82	0.14	0.25
6	A'	185	185	0.10	7.90	0.39	0.56
7	A"	3139	3139	1.02	48.36	0.75	0.86
8	A"	1086	1086	0.02	2.55	0.75	0.86
9	A"	767	767	4.26	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-1.093	0.000
Cl2	-0.444	-2.364	0.000
I3	0.000	0.927	0.000
H4	1.394	-1.183	0.906
H5	1.394	-1.183	-0.906

	C1	Cl2	I3	H4	H5
C1		1.7741	2.1701	1.0905	1.0905
Cl2	1.7741		3.3204	2.3649	2.3649
I3	2.1701	3.3204		2.6862	2.6862
H4	1.0905	2.3649	2.6862		1.8124
H5	1.0905	2.3649	2.6862	1.8124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.294	Cl2	C1	H4	108.943
Cl2	C1	H5	108.943	I3	C1	H4	106.154
I3	C1	H5	106.154	H4	C1	H5	112.396

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: PBEPBE/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	-0.196
2	Cl	-0.086
3	I	-0.004
4	H	0.143
5	H	0.143

	x	y	z	Total
	1.374	-0.174	0.000	1.385
CHELPG
AIM
ESP

	x	y	z
x	7.052	0.242	0.000
y	0.242	11.568	0.000
z	0.000	0.000	6.152

<r²>	167.673
(<r²>)^1/2	12.949

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: PBEPBE/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)