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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	-953.348863
Energy at 298.15K
HF Energy	-952.979447
Nuclear repulsion energy	124.619049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3141	0.05
2	A₁	729	697	11.60
3	A₁	313	300	0.64
4	B₁	341i	326i	61.11
5	B₂	1301	1244	45.45
6	B₂	898	859	119.94

Atom	y (Å)	z (Å)
C1	0.000	0.683
H2	0.000	1.762
Cl3	1.488	-0.172
Cl4	-1.488	-0.172

	C1	H2	Cl3	Cl4
C1		1.0792	1.7160	1.7160
H2	1.0792		2.4403	2.4403
Cl3	1.7160	2.4403		2.9755
Cl4	1.7160	2.4403	2.9755

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

using model chemistry: CCD/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	-953.349410
Energy at 298.15K	-953.350161
HF Energy	-952.979898
Nuclear repulsion energy	124.407321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3109	1.07
2	A'	738	706	18.03
3	A'	448	429	29.24
4	A'	308	295	1.05
5	A"	1307	1251	38.69
6	A"	870	832	134.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.703	0.000
H2	-0.432	1.690	0.000
Cl3	0.011	-0.174	1.486
Cl4	0.011	-0.174	-1.486

	C1	H2	Cl3	Cl4
C1		1.0820	1.7250	1.7250
H2	1.0820		2.4242	2.4242
Cl3	1.7250	2.4242		2.9713
Cl4	1.7250	2.4242	2.9713

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.891		Cl3	C1	Cl4	120.217
Cl4	C1	H2	119.891

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	117.620		Cl3	C1	Cl4	118.918
Cl4	C1	H2	117.620

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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