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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	-493.935222
Energy at 298.15K
HF Energy	-493.935222
Nuclear repulsion energy	43.590837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	2990	2.61
2	A'	1501	1340	18.05
3	A'	886	790	35.53
4	A'	612	546	22.53
5	A"	3554	3172	0.35
6	A"	1042	929	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.177	0.000
Cl2	-0.023	-0.609	0.000
H3	0.261	1.641	0.956
H4	0.261	1.641	-0.956

	C1	Cl2	H3	H4
C1		1.7855	1.1001	1.1001
Cl2	1.7855		2.4610	2.4610
H3	1.1001	2.4610		1.9118
H4	1.1001	2.4610	1.9118

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

using model chemistry: B3LYP/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	-493.934313
Energy at 298.15K
HF Energy	-493.934313
Nuclear repulsion energy	43.694653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3385	3021	3.48
2	A₁	1484	1324	23.53
3	A₁	894	798	32.20
4	B₁	465i	415i	49.93
5	B₂	3600	3213	2.32
6	B₂	1008	900	2.03

Atom	y (Å)	z (Å)
C1	0.000	-1.168
Cl2	0.000	0.609
H3	0.971	-1.675
H4	-0.971	-1.675

	C1	Cl2	H3	H4
C1		1.7770	1.0953	1.0953
Cl2	1.7770		2.4817	2.4817
H3	1.0953	2.4817		1.9420
H4	1.0953	2.4817	1.9420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.976		Br2	C1	H4	114.976
H3	C1	H4	120.666

Number	Element	Mulliken
1	C	-0.098
2	Cl	-0.107
3	H	0.103
4	H	0.103

	x	y	z	Total
	0.394	1.610	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	0.399	0.105	0.000
y	0.105	2.478	0.000
z	0.000	0.000	0.900

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

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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