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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	-493.894088
Energy at 298.15K
HF Energy	-493.894088
Nuclear repulsion energy	43.764285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	2986	3.03
2	A'	1505	1332	16.40
3	A'	901	798	35.94
4	A'	616	545	22.16
5	A"	3578	3166	0.73
6	A"	1048	928	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.171	0.000
Cl2	-0.023	-0.606	0.000
H3	0.261	1.636	0.955
H4	0.261	1.636	-0.955

	C1	Cl2	H3	H4
C1		1.7770	1.0991	1.0991
Cl2	1.7770		2.4532	2.4532
H3	1.0991	2.4532		1.9094
H4	1.0991	2.4532	1.9094

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

using model chemistry: B3PW91/STO-3G

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	-493.893171
Energy at 298.15K
HF Energy	-493.893171
Nuclear repulsion energy	43.867285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3407	3015	4.03
2	A₁	1488	1317	21.28
3	A₁	910	806	32.65
4	B₁	466i	412i	48.61
5	B₂	3621	3205	3.11
6	B₂	1015	898	1.95

Atom	y (Å)	z (Å)
C1	0.000	-1.162
Cl2	0.000	0.607
H3	0.970	-1.669
H4	-0.970	-1.669

	C1	Cl2	H3	H4
C1		1.7685	1.0946	1.0946
Cl2	1.7685		2.4738	2.4738
H3	1.0946	2.4738		1.9399
H4	1.0946	2.4738	1.9399

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.030		Br2	C1	H4	115.030
H3	C1	H4	120.610

Number	Element	Mulliken
1	C	-0.104
2	Cl	-0.109
3	H	0.107
4	H	0.107

	x	y	z	Total
	0.390	1.645	0.000	1.690
CHELPG
AIM
ESP

	x	y	z
x	0.396	0.100	0.000
y	0.100	2.416	0.000
z	0.000	0.000	0.886

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

using model chemistry: B3PW91/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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