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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	-498.721565
Energy at 298.15K
HF Energy	-498.460807
Nuclear repulsion energy	45.257917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3060	7.34
2	A'	1487	1396	14.42
3	A'	875	822	35.57
4	A'	294	276	76.68
5	A"	3406	3197	0.24
6	A"	1049	984	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.121	0.000
Cl2	-0.010	-0.586	0.000
H3	0.112	1.621	0.949
H4	0.112	1.621	-0.949

	C1	Cl2	H3	H4
C1		1.7073	1.0791	1.0791
Cl2	1.7073		2.4052	2.4052
H3	1.0791	2.4052		1.8977
H4	1.0791	2.4052	1.8977

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

using model chemistry: MP3/6-31G*

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	-498.721531
Energy at 298.15K
HF Energy	-498.460649
Nuclear repulsion energy	45.284069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3068	6.06
2	A₁	1486	1394	14.84
3	A₁	878	824	34.32
4	B₁	214i	201i	87.94
5	B₂	3418	3208	0.06
6	B₂	1043	979	0.18

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.952	-1.626
H4	-0.952	-1.626

	C1	Cl2	H3	H4
C1		1.7056	1.0782	1.0782
Cl2	1.7056		2.4084	2.4084
H3	1.0782	2.4084		1.9033
H4	1.0782	2.4084	1.9033

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.571		Br2	C1	H4	117.571
H3	C1	H4	123.114

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.035		Br2	C1	H4	118.035
H3	C1	H4	123.931

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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