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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	-957.371586
Energy at 298.15K
HF Energy	-957.371586
Nuclear repulsion energy	125.792183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3418	3095	0.31
2	A₁	782	708	12.29
3	A₁	323	293	0.88
4	B₁	490i	444i	30.69
5	B₂	1329	1203	71.11
6	B₂	980	887	121.54

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.743
Cl3	1.474	-0.170
Cl4	-1.474	-0.170

	C1	H2	Cl3	Cl4
C1		1.0676	1.6998	1.6998
H2	1.0676		2.4155	2.4155
Cl3	1.6998	2.4155		2.9490
Cl4	1.6998	2.4155	2.9490

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

using model chemistry: HF/6-31G(2df,p)

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	-957.373241
Energy at 298.15K	-957.374168
HF Energy	-957.373241
Nuclear repulsion energy	125.666394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3062	2.22
2	A'	799	723	19.08
3	A'	610	553	11.21
4	A'	319	289	0.59
5	A"	1338	1212	57.58
6	A"	947	858	154.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.704	0.000
H2	-0.523	1.632	0.000
Cl3	0.013	-0.172	1.469
Cl4	0.013	-0.172	-1.469

	C1	H2	Cl3	Cl4
C1		1.0710	1.7106	1.7106
H2	1.0710		2.3873	2.3873
Cl3	1.7106	2.3873		2.9377
Cl4	1.7106	2.3873	2.9377

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.835		Cl3	C1	Cl4	120.329
Cl4	C1	H2	119.835

Number	Element	Mulliken
1	C	-0.109
2	H	0.220
3	Cl	-0.055
4	Cl	-0.055

	x	y	z	Total
	0.000	0.000	1.211	1.211
CHELPG
AIM
ESP

<r²>	99.893
(<r²>)^1/2	9.995

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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