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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	-952.944651
Energy at 298.15K
HF Energy	-952.751404
Nuclear repulsion energy	118.622226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3186	1.37
2	A₁	620	601	11.99
3	A₁	261	253	0.87
4	B₁	485i	470i	80.85
5	B₂	1170	1134	69.86
6	B₂	779	755	99.82

Atom	y (Å)	z (Å)
C1	0.000	0.738
H2	0.000	1.817
Cl3	1.560	-0.184
Cl4	-1.560	-0.184

	C1	H2	Cl3	Cl4
C1		1.0791	1.8120	1.8120
H2	1.0791		2.5371	2.5371
Cl3	1.8120	2.5371		3.1202
Cl4	1.8120	2.5371	3.1202

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

using model chemistry: QCISD/3-21G

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	-952.946946
Energy at 298.15K	-952.947629
HF Energy	-952.753077
Nuclear repulsion energy	118.096984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3130	1.31
2	A'	677	656	26.69
3	A'	536	519	10.83
4	A'	260	252	0.65
5	A"	1196	1159	44.51
6	A"	736	713	130.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.780	0.000
H2	-0.611	1.665	0.000
Cl3	0.015	-0.187	1.558
Cl4	0.015	-0.187	-1.558

	C1	H2	Cl3	Cl4
C1		1.0842	1.8332	1.8332
H2	1.0842		2.4993	2.4993
Cl3	1.8332	2.4993		3.1158
Cl4	1.8332	2.4993	3.1158

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.573		Cl3	C1	Cl4	118.854
Cl4	C1	H2	120.573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.481		Cl3	C1	Cl4	116.390
Cl4	C1	H2	115.481

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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