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	hartrees
Energy at 0K	-797.293625
Energy at 298.15K
HF Energy	-797.293625
Nuclear repulsion energy	160.753645

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'	3151	3151	2.39	101.99	0.06	0.11
2	A'	1445	1445	0.05	12.35	0.64	0.78
3	A'	1211	1211	63.17	5.47	0.18	0.31
4	A'	758	758	93.70	5.01	0.75	0.86
5	A'	551	551	16.53	23.45	0.18	0.30
6	A'	194	194	0.16	6.28	0.42	0.59
7	A"	3236	3236	1.34	51.33	0.75	0.86
8	A"	1137	1137	0.00	2.21	0.75	0.86
9	A"	796	796	4.61	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-1.072	0.000
Cl2	-0.441	-2.323	0.000
I3	0.000	0.911	0.000
H4	1.386	-1.167	0.894
H5	1.386	-1.167	-0.894

	C1	Cl2	I3	H4	H5
C1		1.7532	2.1327	1.0802	1.0802
Cl2	1.7532		3.2638	2.3396	2.3396
I3	2.1327	3.2638		2.6524	2.6524
H4	1.0802	2.3396	2.6524		1.7874
H5	1.0802	2.3396	2.6524	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.908	Cl2	C1	H4	109.002
Cl2	C1	H5	109.002	I3	C1	H4	106.646
I3	C1	H5	106.646	H4	C1	H5	111.654

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B1B95/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	-0.259
2	Cl	-0.089
3	I	-0.030
4	H	0.189
5	H	0.189

	x	y	z	Total
	1.404	-0.130	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	6.884	0.083	0.000
y	0.083	11.162	0.000
z	0.000	0.000	6.043

<r²>	162.897
(<r²>)^1/2	12.763

All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)