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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	-498.797965
Energy at 298.15K
HF Energy	-498.490445
Nuclear repulsion energy	44.822682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3222	3148
2	A'	1472	1438
3	A'	866	846
4	A'	292	286
5	A"	3369	3291
6	A"	1038	1015

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.133	0.000
Cl2	-0.009	-0.592	0.000
H3	0.108	1.630	0.963
H4	0.108	1.630	-0.963

	C1	Cl2	H3	H4
C1		1.7244	1.0901	1.0901
Cl2	1.7244		2.4242	2.4242
H3	1.0901	2.4242		1.9260
H4	1.0901	2.4242	1.9260

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

using model chemistry: MP4/aug-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	-498.797937
Energy at 298.15K
HF Energy	-498.490302
Nuclear repulsion energy	44.850692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3230	3155
2	A₁	1472	1438
3	A₁	868	848
4	B₁	208i	204i
5	B₂	3379	3301
6	B₂	1034	1010

Atom	y (Å)	z (Å)
C1	0.000	-1.131
Cl2	0.000	0.592
H3	0.966	-1.635
H4	-0.966	-1.635

	C1	Cl2	H3	H4
C1		1.7225	1.0895	1.0895
Cl2	1.7225		2.4272	2.4272
H3	1.0895	2.4272		1.9314
H4	1.0895	2.4272	1.9314

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.135		Br2	C1	H4	117.135
H3	C1	H4	124.113

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.575		Br2	C1	H4	117.575
H3	C1	H4	124.849

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

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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