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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	-499.436495
Energy at 298.15K
HF Energy	-499.436495
Nuclear repulsion energy	44.729935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3084	10.54
2	A'	1382	1378	11.15
3	A'	786	784	36.73
4	A'	131	131	95.26
5	A"	3245	3237	1.97
6	A"	984	981	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.137	0.000
Cl2	-0.005	-0.594	0.000
H3	0.060	1.634	0.962
H4	0.060	1.634	-0.962

	C1	Cl2	H3	H4
C1		1.7306	1.0847	1.0847
Cl2	1.7306		2.4275	2.4275
H3	1.0847	2.4275		1.9234
H4	1.0847	2.4275	1.9234

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

using model chemistry: BLYP/6-311G*

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	-499.436493
Energy at 298.15K
HF Energy	-499.436493
Nuclear repulsion energy	44.715738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	3086	10.12
2	A₁	1380	1377	11.31
3	A₁	784	782	36.46
4	B₁	99i	99i	98.29
5	B₂	3248	3240	1.71
6	B₂	982	980	1.15

Atom	y (Å)	z (Å)
C1	0.000	-1.137
Cl2	0.000	0.594
H3	0.963	-1.636
H4	-0.963	-1.636

	C1	Cl2	H3	H4
C1		1.7312	1.0845	1.0845
Cl2	1.7312		2.4288	2.4288
H3	1.0845	2.4288		1.9263
H4	1.0845	2.4288	1.9263

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.290		Br2	C1	H4	117.290
H3	C1	H4	124.910

Number	Element	Mulliken
1	C	-0.495
2	Cl	-0.002
3	H	0.248
4	H	0.248

	x	y	z	Total
	0.132	1.124	0.000	1.132
CHELPG
AIM
ESP

	x	y	z
x	1.708	0.024	0.000
y	0.024	4.819	0.000
z	0.000	0.000	2.345

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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