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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	-498.891139
Energy at 298.15K
HF Energy	-498.516433
Nuclear repulsion energy	45.388285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3200	6.62
2	A'	1435	1435	12.01
3	A'	855	855	30.32
4	A'	128	128	63.01
5	A"	3346	3346	0.22
6	A"	1005	1005	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.118	0.000
Cl2	-0.004	-0.585	0.000
H3	0.051	1.618	0.950
H4	0.051	1.618	-0.950

	C1	Cl2	H3	H4
C1		1.7024	1.0753	1.0753
Cl2	1.7024		2.3993	2.3993
H3	1.0753	2.3993		1.9009
H4	1.0753	2.3993	1.9009

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

using model chemistry: CCSD/daug-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	-498.891137
Energy at 298.15K
HF Energy	-498.516400
Nuclear repulsion energy	45.393722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3201	6.41
2	A₁	1435	1435	12.11
3	A₁	855	855	30.07
4	B₁	100i	100i	64.51
5	B₂	3349	3349	0.27
6	B₂	1003	1003	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	1.0752	1.0752
Cl2	1.7020		2.4000	2.4000
H3	1.0752	2.4000		1.9021
H4	1.0752	2.4000	1.9021

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.702		Br2	C1	H4	117.702
H3	C1	H4	124.220

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.806		Br2	C1	H4	117.806
H3	C1	H4	124.387

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

using model chemistry: CCSD/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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