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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	-498.788363
Energy at 298.15K
HF Energy	-498.490469
Nuclear repulsion energy	44.880119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3085	7.82
2	A'	1430	1380	15.07
3	A'	846	816	34.75
4	A'	231	223	59.55
5	A"	3354	3235	0.04
6	A"	1001	965	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.131	0.000
Cl2	-0.008	-0.591	0.000
H3	0.096	1.630	0.962
H4	0.096	1.630	-0.962

	C1	Cl2	H3	H4
C1		1.7220	1.0887	1.0887
Cl2	1.7220		2.4225	2.4225
H3	1.0887	2.4225		1.9241
H4	1.0887	2.4225	1.9241

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

using model chemistry: CCD/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	-498.788347
Energy at 298.15K
HF Energy	-498.490355
Nuclear repulsion energy	44.894901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3091	7.14
2	A₁	1431	1381	15.50
3	A₁	847	817	33.92
4	B₁	166i	160i	65.04
5	B₂	3362	3243	0.14
6	B₂	998	963	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.130
Cl2	0.000	0.591
H3	0.964	-1.634
H4	-0.964	-1.634

	C1	Cl2	H3	H4
C1		1.7209	1.0881	1.0881
Cl2	1.7209		2.4251	2.4251
H3	1.0881	2.4251		1.9284
H4	1.0881	2.4251	1.9284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.273		Br2	C1	H4	117.273
H3	C1	H4	124.183

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.609		Br2	C1	H4	117.609
H3	C1	H4	124.782

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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