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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.510545
Energy at 298.15K
HF Energy	-498.510545
Nuclear repulsion energy	45.162569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	2969	14.85
2	A'	1528	1376	16.88
3	A'	859	774	44.41
4	A'	654	589	36.96
5	A"	3440	3099	0.99
6	A"	1084	976	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	1.132	0.000
Cl2	-0.020	-0.587	0.000
H3	0.225	1.595	0.932
H4	0.225	1.595	-0.932

	C1	Cl2	H3	H4
C1		1.7192	1.0690	1.0690
Cl2	1.7192		2.3854	2.3854
H3	1.0690	2.3854		1.8640
H4	1.0690	2.3854	1.8640

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: ROHF/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-498.509750
Energy at 298.15K
HF Energy	-498.509750
Nuclear repulsion energy	45.286664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	2999	9.64
2	A₁	1525	1374	19.31
3	A₁	866	781	38.40
4	B₁	513i	463i	64.08
5	B₂	3486	3141	0.03
6	B₂	1062	957	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.587
H3	0.944	-1.619
H4	-0.944	-1.619

	C1	Cl2	H3	H4
C1		1.7109	1.0656	1.0656
Cl2	1.7109		2.3994	2.3994
H3	1.0656	2.3994		1.8871
H4	1.0656	2.3994	1.8871

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.665		Br2	C1	H4	115.665
H3	C1	H4	121.359

Number	Element	Mulliken
1	C	-0.160
2	Cl	-0.131
3	H	0.145
4	H	0.145

	x	y	z	Total
	0.387	1.510	0.000	1.559
CHELPG
AIM
ESP

<r²>	32.206
(<r²>)^1/2	5.675

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: ROHF/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)