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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-35.479390
Energy at 298.15K
HF Energy	-35.325607
Nuclear repulsion energy	29.793134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3170	0.64
2	A₁	700	683	13.66
3	A₁	292	285	0.64
4	B₁	551i	538i	93.64
5	B₂	1246	1216	62.83
6	B₂	895	873	140.54

Atom	y (Å)	z (Å)
C1	0.000	0.710
H2	0.000	1.795
Cl3	1.555	-0.178
Cl4	-1.555	-0.178

	C1	H2	Cl3	Cl4
C1		1.0850	1.7902	1.7902
H2	1.0850		2.5117	2.5117
Cl3	1.7902	2.5117		3.1092
Cl4	1.7902	2.5117	3.1092

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-35.482172
Energy at 298.15K	-35.483006
HF Energy	-35.327306
Nuclear repulsion energy	29.666452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3107	5.85
2	A'	737	719	24.30
3	A'	604	589	11.34
4	A'	283	276	0.68
5	A"	1264	1233	51.91
6	A"	836	816	173.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.749	0.000
H2	-0.603	1.648	0.000
Cl3	0.015	-0.181	1.552
Cl4	0.015	-0.181	-1.552

	C1	H2	Cl3	Cl4
C1		1.0912	1.8089	1.8089
H2	1.0912		2.4768	2.4768
Cl3	1.8089	2.4768		3.1041
Cl4	1.8089	2.4768	3.1041

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.730		Cl3	C1	Cl4	120.541
Cl4	C1	H2	119.730

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.048		Cl3	C1	Cl4	118.185
Cl4	C1	H2	115.048

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)