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	hartrees
Energy at 0K	-7346.404814
Energy at 298.15K
HF Energy	-7346.404814
Nuclear repulsion energy	285.302036

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'	3392	2992	0.84	40.94	0.14	0.24
2	A'	1607	1418	0.64	15.14	0.71	0.83
3	A'	1344	1186	55.42	2.12	0.73	0.84
4	A'	854	753	78.18	8.30	0.44	0.61
5	A'	630	556	15.20	12.55	0.22	0.37
6	A'	212	187	1.36	5.82	0.56	0.71
7	A"	3521	3106	0.73	32.17	0.75	0.86
8	A"	1245	1098	0.12	12.53	0.75	0.86
9	A"	864	762	0.10	2.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-1.045	0.000
Cl2	-0.446	-2.390	0.000
I3	0.000	0.930	0.000
H4	1.412	-1.189	0.900
H5	1.412	-1.189	-0.900

	C1	Cl2	I3	H4	H5
C1		1.8286	2.1277	1.1020	1.1020
Cl2	1.8286		3.3497	2.3885	2.3885
I3	2.1277	3.3497		2.7008	2.7008
H4	1.1020	2.3885	2.7008		1.7991
H5	1.1020	2.3885	2.7008	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.497	Cl2	C1	H4	106.535
Cl2	C1	H5	106.535	I3	C1	H4	109.339
I3	C1	H5	109.339	H4	C1	H5	109.437

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: PBE1PBE/STO-3G

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	-0.203
2	Cl	-0.133
3	I	0.075
4	H	0.131
5	H	0.131

	x	y	z	Total
	1.894	0.404	0.000	1.937
CHELPG
AIM
ESP

	x	y	z
x	1.857	-0.036	0.000
y	-0.036	5.191	0.000
z	0.000	0.000	1.003

<r²>	193.175
(<r²>)^1/2	13.899

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)