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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	-499.438324
Energy at 298.15K
HF Energy	-499.438324
Nuclear repulsion energy	45.085291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3067	6.97
2	A'	1438	1378	14.93
3	A'	837	802	38.22
4	A'	141	135	87.25
5	A"	3350	3209	0.44
6	A"	1012	970	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.126	0.000
Cl2	-0.005	-0.589	0.000
H3	0.061	1.627	0.955
H4	0.061	1.627	-0.955

	C1	Cl2	H3	H4
C1		1.7147	1.0806	1.0806
Cl2	1.7147		2.4141	2.4141
H3	1.0806	2.4141		1.9097
H4	1.0806	2.4141	1.9097

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

using model chemistry: B3LYPultrafine/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	-499.438322
Energy at 298.15K
HF Energy	-499.438322
Nuclear repulsion energy	45.091251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3069	6.59
2	A₁	1438	1377	15.05
3	A₁	838	802	37.81
4	B₁	102i	98i	90.33
5	B₂	3353	3212	0.35
6	B₂	1011	968	0.30

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.589
H3	0.956	-1.629
H4	-0.956	-1.629

	C1	Cl2	H3	H4
C1		1.7142	1.0804	1.0804
Cl2	1.7142		2.4152	2.4152
H3	1.0804	2.4152		1.9115
H4	1.0804	2.4152	1.9115

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.658		Br2	C1	H4	117.658
H3	C1	H4	124.165

Number	Element	Mulliken
1	C	-0.404
2	Cl	0.007
3	H	0.199
4	H	0.199

	x	y	z	Total
	0.129	1.202	0.000	1.209
CHELPG
AIM
ESP

	x	y	z
x	1.516	0.032	0.000
y	0.032	4.262	0.000
z	0.000	0.000	2.335

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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