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

	hartrees
Energy at 0K	-498.913008
Energy at 298.15K	-498.913700
HF Energy	-498.516099
Nuclear repulsion energy	45.761984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3112	6.42
2	A'	1442	1372	11.17
3	A'	879	836	34.00
4	A'	93	88	68.13
5	A"	3383	3219	1.07
6	A"	1007	958	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.112	0.000
Cl2	-0.007	-0.581	0.000
H3	0.081	1.604	0.944
H4	0.081	1.604	-0.944

	C1	Cl2	H3	H4
C1		1.6934	1.0679	1.0679
Cl2	1.6934		2.3819	2.3819
H3	1.0679	2.3819		1.8878
H4	1.0679	2.3819	1.8878

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

using model chemistry: MP2=FULL/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	-498.913007
Energy at 298.15K
HF Energy	-498.516080
Nuclear repulsion energy	45.769313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3113	6.34
2	A₁	1441	1371	11.16
3	A₁	880	837	33.92
4	B₁	72i	69i	68.99
5	B₂	3385	3220	1.15
6	B₂	1007	958	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.111
Cl2	0.000	0.581
H3	0.945	-1.608
H4	-0.945	-1.608

	C1	Cl2	H3	H4
C1		1.6928	1.0677	1.0677
Cl2	1.6928		2.3846	2.3846
H3	1.0677	2.3846		1.8906
H4	1.0677	2.3846	1.8906

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.421		Br2	C1	H4	117.421
H3	C1	H4	124.218

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.705		Br2	C1	H4	117.705
H3	C1	H4	124.590

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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