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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	-958.926864
Energy at 298.15K
HF Energy	-958.926864
Nuclear repulsion energy	121.810097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3354	3354	0.95
2	A₁	716	716	14.95
3	A₁	299	299	0.87
4	B₁	375i	375i	95.73
5	B₂	1239	1239	57.42
6	B₂	899	899	151.48

Atom	y (Å)	z (Å)
C1	0.000	0.701
H2	0.000	1.777
Cl3	1.524	-0.176
Cl4	-1.524	-0.176

	C1	H2	Cl3	Cl4
C1		1.0764	1.7578	1.7578
H2	1.0764		2.4770	2.4770
Cl3	1.7578	2.4770		3.0474
Cl4	1.7578	2.4770	3.0474

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

using model chemistry: wB97X-D/6-31G

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	-958.927653
Energy at 298.15K	-958.928392
HF Energy	-958.927653
Nuclear repulsion energy	121.553987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3316	1.20
2	A'	725	725	24.74
3	A'	465	465	40.20
4	A'	294	294	1.14
5	A"	1253	1253	45.68
6	A"	867	867	174.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.724	0.000
H2	-0.471	1.690	0.000
Cl3	0.012	-0.177	1.522
Cl4	0.012	-0.177	-1.522

	C1	H2	Cl3	Cl4
C1		1.0798	1.7685	1.7685
H2	1.0798		2.4565	2.4565
Cl3	1.7685	2.4565		3.0435
Cl4	1.7685	2.4565	3.0435

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.908		Cl3	C1	Cl4	120.183
Cl4	C1	H2	119.908

Number	Element	Mulliken
1	C	-0.511
2	H	0.262
3	Cl	0.125
4	Cl	0.125

	x	y	z	Total
	0.000	0.000	1.334	1.334
CHELPG
AIM
ESP

<r²>	105.474
(<r²>)^1/2	10.270

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

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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