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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	-498.775342
Energy at 298.15K
HF Energy	-498.486175
Nuclear repulsion energy	44.905880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3191	3086
2	A'	1423	1376
3	A'	853	825
4	A'	371	358
5	A"	3342	3232
6	A"	1001	968

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.129	0.000
Cl2	-0.013	-0.590	0.000
H3	0.149	1.628	0.959
H4	0.149	1.628	-0.959

	C1	Cl2	H3	H4
C1		1.7195	1.0929	1.0929
Cl2	1.7195		2.4217	2.4217
H3	1.0929	2.4217		1.9182
H4	1.0929	2.4217	1.9182

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

using model chemistry: MP4/cc-pVDZ

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	-498.775241
Energy at 298.15K
HF Energy	-498.485895
Nuclear repulsion energy	44.955588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3203	3097
2	A₁	1424	1377
3	A₁	859	830
4	B₁	266i	257i
5	B₂	3358	3247
6	B₂	993	960

Atom	y (Å)	z (Å)
C1	0.000	-1.126
Cl2	0.000	0.590
H3	0.964	-1.638
H4	-0.964	-1.638

	C1	Cl2	H3	H4
C1		1.7160	1.0917	1.0917
Cl2	1.7160		2.4278	2.4278
H3	1.0917	2.4278		1.9282
H4	1.0917	2.4278	1.9282

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.118		Br2	C1	H4	117.118
H3	C1	H4	122.706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.975		Br2	C1	H4	117.975
H3	C1	H4	124.051

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

using model chemistry: MP4/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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