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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	-498.890124
Energy at 298.15K
HF Energy	-498.516270
Nuclear repulsion energy	45.388443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3059	6.67
2	A'	1433	1370	11.96
3	A'	854	816	30.40
4	A'	121	116	63.32
5	A"	3348	3200	0.20
6	A"	1005	960	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.118	0.000
Cl2	-0.005	-0.585	0.000
H3	0.052	1.618	0.950
H4	0.052	1.618	-0.950

	C1	Cl2	H3	H4
C1		1.7024	1.0753	1.0753
Cl2	1.7024		2.3992	2.3992
H3	1.0753	2.3992		1.9007
H4	1.0753	2.3992	1.9007

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

using model chemistry: CCSD/aug-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	-498.890121
Energy at 298.15K
HF Energy	-498.516235
Nuclear repulsion energy	45.394067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3060	6.50
2	A₁	1433	1369	12.05
3	A₁	855	817	30.14
4	B₁	110i	105i	64.94
5	B₂	3350	3201	0.25
6	B₂	1003	959	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.585
H3	0.951	-1.619
H4	-0.951	-1.619

	C1	Cl2	H3	H4
C1		1.7020	1.0751	1.0751
Cl2	1.7020		2.4000	2.4000
H3	1.0751	2.4000		1.9019
H4	1.0751	2.4000	1.9019

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.701		Br2	C1	H4	117.701
H3	C1	H4	124.214

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.809		Br2	C1	H4	117.809
H3	C1	H4	124.381

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

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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