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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	-954.063328
Energy at 298.15K
HF Energy	-954.063328
Nuclear repulsion energy	121.370419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3335	3212	2.72
2	A₁	673	648	15.72
3	A₁	282	271	0.73
4	B₁	413i	398i	105.06
5	B₂	1189	1146	57.21
6	B₂	828	798	157.72

Atom	y (Å)	z (Å)
C1	0.000	0.722
H2	0.000	1.797
Cl3	1.523	-0.180
Cl4	-1.523	-0.180

	C1	H2	Cl3	Cl4
C1		1.0758	1.7698	1.7698
H2	1.0758		2.4960	2.4960
Cl3	1.7698	2.4960		3.0456
Cl4	1.7698	2.4960	3.0456

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

using model chemistry: HSEh1PBE/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	-954.064872
Energy at 298.15K	-954.065593
HF Energy	-954.064872
Nuclear repulsion energy	120.804501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3148	2.10
2	A'	702	676	33.46
3	A'	510	491	24.08
4	A'	280	269	0.62
5	A"	1217	1173	38.22
6	A"	782	753	188.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.757	0.000
H2	-0.581	1.660	0.000
Cl3	0.015	-0.182	1.522
Cl4	0.015	-0.182	-1.522

	C1	H2	Cl3	Cl4
C1		1.0815	1.7891	1.7891
H2	1.0815		2.4632	2.4632
Cl3	1.7891	2.4632		3.0448
Cl4	1.7891	2.4632	3.0448

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.636		Cl3	C1	Cl4	118.728
Cl4	C1	H2	120.636

Number	Element	Mulliken
1	C	-0.632
2	H	0.318
3	Cl	0.157
4	Cl	0.157

	x	y	z	Total
	0.000	0.000	1.316	1.316
CHELPG
AIM
ESP

<r²>	105.862
(<r²>)^1/2	10.289

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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