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	hartrees
Energy at 0K	-7387.930299
Energy at 298.15K
HF Energy	-7387.930299
Nuclear repulsion energy	286.263239

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'	3168	3003	0.54	81.75	0.09	0.17
2	A'	1505	1427	1.45	18.63	0.71	0.83
3	A'	1278	1211	46.77	4.59	0.24	0.38
4	A'	719	682	82.89	6.51	0.74	0.85
5	A'	571	541	8.26	21.56	0.17	0.29
6	A'	199	189	0.36	6.75	0.46	0.63
7	A"	3250	3080	2.29	56.55	0.75	0.86
8	A"	1188	1126	0.03	10.35	0.75	0.86
9	A"	818	775	8.04	2.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.810	-1.085	0.000
Cl2	-0.452	-2.357	0.000
I3	0.000	0.924	0.000
H4	1.412	-1.196	0.898
H5	1.412	-1.196	-0.898

	C1	Cl2	I3	H4	H5
C1		1.7919	2.1658	1.0866	1.0866
Cl2	1.7919		3.3122	2.3719	2.3719
I3	2.1658	3.3122		2.7009	2.7009
H4	1.0866	2.3719	2.7009		1.7957
H5	1.0866	2.3719	2.7009	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.288	Cl2	C1	H4	108.475
Cl2	C1	H5	108.475	I3	C1	H4	107.602
I3	C1	H5	107.602	H4	C1	H5	111.440

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: wB97X-D/3-21G*

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	-0.685
2	Cl	-0.008
3	I	0.091
4	H	0.301
5	H	0.301

	x	y	z	Total
	1.608	0.201	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	5.657	0.221	0.000
y	0.221	9.488	0.000
z	0.000	0.000	4.810

<r²>	192.133
(<r²>)^1/2	13.861

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)