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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	-498.733458
Energy at 298.15K
HF Energy	-498.466236
Nuclear repulsion energy	45.507551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3093	7.98
2	A'	1502	1411	16.96
3	A'	884	830	40.33
4	A'	192	180	92.67
5	A"	3449	3240	0.05
6	A"	1053	989	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.114	0.000
Cl2	-0.006	-0.583	0.000
H3	0.073	1.615	0.946
H4	0.073	1.615	-0.946

	C1	Cl2	H3	H4
C1		1.6975	1.0732	1.0732
Cl2	1.6975		2.3947	2.3947
H3	1.0732	2.3947		1.8912
H4	1.0732	2.3947	1.8912

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

using model chemistry: MP2=FULL/6-31+G**

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	-498.733452
Energy at 298.15K
HF Energy	-498.466180
Nuclear repulsion energy	45.519807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3096	7.44
2	A₁	1502	1411	17.18
3	A₁	885	832	39.75
4	B₁	138i	129i	99.17
5	B₂	3454	3244	0.11
6	B₂	1051	987	0.32

Atom	y (Å)	z (Å)
C1	0.000	-1.113
Cl2	0.000	0.583
H3	0.947	-1.618
H4	-0.947	-1.618

	C1	Cl2	H3	H4
C1		1.6967	1.0728	1.0728
Cl2	1.6967		2.3961	2.3961
H3	1.0728	2.3961		1.8937
H4	1.0728	2.3961	1.8937

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.841		Br2	C1	H4	117.841
H3	C1	H4	123.565

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.042		Br2	C1	H4	118.042
H3	C1	H4	123.916

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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