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	hartrees
Energy at 0K	-7350.775769
Energy at 298.15K
HF Energy	-7350.775769
Nuclear repulsion energy	280.957489

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'	3261	3261	0.07	45.83	0.13	0.23
2	A'	1552	1552	1.42	15.02	0.72	0.83
3	A'	1292	1292	60.58	2.82	0.73	0.84
4	A'	763	763	96.47	8.92	0.34	0.51
5	A'	591	591	16.07	12.52	0.22	0.36
6	A'	203	203	1.21	7.22	0.54	0.70
7	A"	3396	3396	0.08	34.43	0.75	0.86
8	A"	1194	1194	0.10	11.81	0.75	0.86
9	A"	832	832	0.07	3.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	-1.060	0.000
Cl2	-0.451	-2.430	0.000
I3	0.000	0.945	0.000
H4	1.424	-1.206	0.910
H5	1.424	-1.206	-0.910

	C1	Cl2	I3	H4	H5
C1		1.8582	2.1600	1.1110	1.1110
Cl2	1.8582		3.4045	2.4170	2.4170
I3	2.1600	3.4045		2.7356	2.7356
H4	1.1110	2.4170	2.7356		1.8210
H5	1.1110	2.4170	2.7356	1.8210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	115.627	Cl2	C1	H4	106.239
Cl2	C1	H5	106.239	I3	C1	H4	109.268
I3	C1	H5	109.268	H4	C1	H5	110.080

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B97D3/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	-0.175
2	Cl	-0.143
3	I	0.074
4	H	0.122
5	H	0.122

	x	y	z	Total
	1.857	0.538	0.000	1.933
CHELPG
AIM
ESP

	x	y	z
x	1.949	-0.020	0.000
y	-0.020	5.769	0.000
z	0.000	0.000	1.032

<r²>	198.467
(<r²>)^1/2	14.088

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)