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	hartrees
Energy at 0K	-797.169361
Energy at 298.15K
HF Energy	-797.169361
Nuclear repulsion energy	159.308602

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'	3122	3122	2.73	103.64	0.06	0.11
2	A'	1447	1447	0.07	12.52	0.64	0.78
3	A'	1203	1203	71.43	4.83	0.17	0.29
4	A'	721	721	105.61	4.64	0.74	0.85
5	A'	529	529	22.60	23.48	0.18	0.30
6	A'	188	188	0.14	7.18	0.41	0.58
7	A"	3208	3208	0.82	52.15	0.75	0.86
8	A"	1125	1125	0.00	2.06	0.75	0.86
9	A"	790	790	4.19	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-1.083	0.000
Cl2	-0.443	-2.347	0.000
I3	0.000	0.920	0.000
H4	1.389	-1.176	0.899
H5	1.389	-1.176	-0.899

	C1	Cl2	I3	H4	H5
C1		1.7683	2.1536	1.0830	1.0830
Cl2	1.7683		3.2970	2.3528	2.3528
I3	2.1536	3.2970		2.6703	2.6703
H4	1.0830	2.3528	2.6703		1.7990
H5	1.0830	2.3528	2.6703	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	114.063	Cl2	C1	H4	108.826
Cl2	C1	H5	108.826	I3	C1	H4	106.434
I3	C1	H5	106.434	H4	C1	H5	112.311

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: TPSSh/Def2TZVPP

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	-0.126
2	Cl	-0.112
3	I	-0.060
4	H	0.149
5	H	0.149

	x	y	z	Total
	1.432	-0.179	0.000	1.443
CHELPG
AIM
ESP

	x	y	z
x	6.973	0.105	0.000
y	0.105	11.500	0.000
z	0.000	0.000	6.108

<r²>	165.606
(<r²>)^1/2	12.869

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)