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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	-958.987683
Energy at 298.15K
HF Energy	-958.987683
Nuclear repulsion energy	123.604029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3178	0.15
2	A₁	711	707	7.19
3	A₁	300	298	0.16
4	B₁	366i	364i	59.40
5	B₂	1207	1200	46.98
6	B₂	851	847	183.43

Atom	y (Å)	z (Å)
C1	0.000	0.678
H2	0.000	1.764
Cl3	1.504	-0.171
Cl4	-1.504	-0.171

	C1	H2	Cl3	Cl4
C1		1.0866	1.7271	1.7271
H2	1.0866		2.4513	2.4513
Cl3	1.7271	2.4513		3.0082
Cl4	1.7271	2.4513	3.0082

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

using model chemistry: BLYP/6-31+G**

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	-958.988623
Energy at 298.15K	-958.989345
HF Energy	-958.988623
Nuclear repulsion energy	123.320218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3131	1.12
2	A'	721	717	14.37
3	A'	470	467	27.17
4	A'	293	292	0.34
5	A"	1211	1205	37.92
6	A"	811	806	213.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.705	0.000
H2	-0.514	1.660	0.000
Cl3	0.013	-0.173	1.501
Cl4	0.013	-0.173	-1.501

	C1	H2	Cl3	Cl4
C1		1.0903	1.7394	1.7394
H2	1.0903		2.4274	2.4274
Cl3	1.7394	2.4274		3.0025
Cl4	1.7394	2.4274	3.0025

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.442		Cl3	C1	Cl4	121.116
Cl4	C1	H2	119.442

Number	Element	Mulliken
1	C	-0.330
2	H	0.211
3	Cl	0.060
4	Cl	0.060

	x	y	z	Total
	0.000	0.000	0.908	0.908
CHELPG
AIM
ESP

<r²>	103.251
(<r²>)^1/2	10.161

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

using model chemistry: BLYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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