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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	-498.801512
Energy at 298.15K
HF Energy	-498.500022
Nuclear repulsion energy	45.020255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3200	3080
2	A'	1456	1401
3	A'	835	803
4	A'	258	249
5	A"	3352	3227
6	A"	1023	984

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.130	0.000
Cl2	-0.009	-0.590	0.000
H3	0.102	1.624	0.951
H4	0.102	1.624	-0.951

	C1	Cl2	H3	H4
C1		1.7195	1.0775	1.0775
Cl2	1.7195		2.4122	2.4122
H3	1.0775	2.4122		1.9017
H4	1.0775	2.4122	1.9017

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

using model chemistry: CCSD(T)/TZVP

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	-498.801489
Energy at 298.15K
HF Energy	-498.499898
Nuclear repulsion energy	45.038939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3205	3084
2	A₁	1456	1402
3	A₁	837	805
4	B₁	184i	177i
5	B₂	3359	3233
6	B₂	1019	981

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.953	-1.629
H4	-0.953	-1.629

	C1	Cl2	H3	H4
C1		1.7181	1.0770	1.0770
Cl2	1.7181		2.4152	2.4152
H3	1.0770	2.4152		1.9067
H4	1.0770	2.4152	1.9067

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.325		Br2	C1	H4	117.325
H3	C1	H4	123.878

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.719		Br2	C1	H4	117.719
H3	C1	H4	124.562

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

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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