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	hartrees
Energy at 0K	-7345.969681
Energy at 298.15K
HF Energy	-7345.969681
Nuclear repulsion energy	282.241470

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'	3273	2990	0.16	42.56	0.14	0.24
2	A'	1549	1415	0.84	14.86	0.72	0.83
3	A'	1288	1176	51.12	3.11	0.72	0.84
4	A'	792	723	92.31	8.10	0.32	0.48
5	A'	598	547	16.76	11.10	0.23	0.37
6	A'	203	186	1.17	6.95	0.54	0.70
7	A"	3402	3108	0.05	32.44	0.75	0.86
8	A"	1192	1089	0.08	11.49	0.75	0.86
9	A"	833	761	0.20	2.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	-1.053	0.000
Cl2	-0.448	-2.420	0.000
I3	0.000	0.941	0.000
H4	1.419	-1.197	0.909
H5	1.419	-1.197	-0.909

	C1	Cl2	I3	H4	H5
C1		1.8498	2.1473	1.1104	1.1104
Cl2	1.8498		3.3908	2.4103	2.4103
I3	2.1473	3.3908		2.7222	2.7222
H4	1.1104	2.4103	2.7222		1.8174
H5	1.1104	2.4103	2.7222	1.8174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.861	Cl2	C1	H4	106.325
Cl2	C1	H5	106.325	I3	C1	H4	109.178
I3	C1	H5	109.178	H4	C1	H5	109.837

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: PBEPBE/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	-0.200
2	Cl	-0.128
3	I	0.072
4	H	0.128
5	H	0.128

	x	y	z	Total
	1.821	0.427	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	1.895	-0.005	0.000
y	-0.005	5.580	0.000
z	0.000	0.000	1.016

<r²>	196.950
(<r²>)^1/2	14.034

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)