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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	-498.808925
Energy at 298.15K
HF Energy	-498.490404
Nuclear repulsion energy	44.828638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3174	3083
2	A'	1412	1372
3	A'	833	809
4	A'	203	198
5	A"	3329	3233
6	A"	987	959

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.132	0.000
Cl2	0.008	-0.592	0.000
H3	-0.087	1.632	0.964
H4	-0.087	1.632	-0.964

	C1	Cl2	H3	H4
C1		1.7240	1.0898	1.0898
Cl2	1.7240		2.4251	2.4251
H3	1.0898	2.4251		1.9282
H4	1.0898	2.4251	1.9282

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

using model chemistry: CCSD(T)=FULL/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	-498.808915
Energy at 298.15K
HF Energy	-498.490305
Nuclear repulsion energy	44.843646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3178	3087
2	A₁	1414	1373
3	A₁	835	811
4	B₁	146i	142i
5	B₂	3334	3238
6	B₂	985	957

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		1.7229	1.0894	1.0894
Cl2	1.7229		2.4272	2.4272
H3	1.0894	2.4272		1.9317
H4	1.0894	2.4272	1.9317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.265		Br2	C1	H4	117.265
H3	C1	H4	124.417

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.549		Br2	C1	H4	117.549
H3	C1	H4	124.901

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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