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	hartrees
Energy at 0K	-794.848082
Energy at 298.15K
HF Energy	-794.638668
Nuclear repulsion energy	159.379533

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'	3153	3153	2.37	93.69	0.06	0.12
2	A'	1459	1459	0.01	11.34	0.64	0.78
3	A'	1222	1222	69.42	4.91	0.16	0.27
4	A'	739	739	91.54	4.62	0.74	0.85
5	A'	544	544	16.45	23.53	0.16	0.27
6	A'	194	194	0.17	6.60	0.39	0.57
7	A"	3231	3231	1.14	47.32	0.75	0.86
8	A"	1142	1142	0.00	2.58	0.75	0.86
9	A"	804	804	4.02	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	-1.080	0.000
Cl2	-0.444	-2.346	0.000
I3	0.000	0.919	0.000
H4	1.391	-1.177	0.894
H5	1.391	-1.177	-0.894

	C1	Cl2	I3	H4	H5
C1		1.7709	2.1514	1.0791	1.0791
Cl2	1.7709		3.2946	2.3523	2.3523
I3	2.1514	3.2946		2.6694	2.6694
H4	1.0791	2.3523	2.6694		1.7890
H5	1.0791	2.3523	2.6694	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	I3	113.921	Cl2	C1	H4	108.814
Cl2	C1	H5	108.814	I3	C1	H4	106.679
I3	C1	H5	106.679	H4	C1	H5	111.975

All results from a given calculation for CH₂ClI (chloroiodomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

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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All results from a given calculation for CH2ClI (chloroiodomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂ClI (chloroiodomethane)