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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	-496.954076
Energy at 298.15K
HF Energy	-496.954076
Nuclear repulsion energy	43.409135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3206	3074	3.00	97.24	0.11	0.20
2	A'	1419	1360	16.76	3.89	0.72	0.84
3	A'	730	700	47.87	10.51	0.39	0.56
4	A'	441	423	77.32	2.80	0.06	0.11
5	A"	3377	3238	0.29	42.00	0.75	0.86
6	A"	982	942	0.12	9.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.191	0.000
Cl2	-0.017	-0.613	0.000
H3	0.196	1.641	0.955
H4	0.196	1.641	-0.955

	C1	Cl2	H3	H4
C1		1.8040	1.0777	1.0777
Cl2	1.8040		2.4581	2.4581
H3	1.0777	2.4581		1.9109
H4	1.0777	2.4581	1.9109

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

using model chemistry: M06-2X/3-21G

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	-496.953807
Energy at 298.15K
HF Energy	-496.953807
Nuclear repulsion energy	43.524001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3231	3097	0.93	95.33	0.11	0.20
2	A₁	1409	1351	19.82
3	A₁	728	698	44.11
4	B₁	352i	337i	114.97
5	B₂	3412	3271	1.65
6	B₂	963	923	0.20

Atom	y (Å)	z (Å)
C1	0.000	-1.183
Cl2	0.000	0.613
H3	0.965	-1.658
H4	-0.965	-1.658

	C1	Cl2	H3	H4
C1		1.7960	1.0755	1.0755
Cl2	1.7960		2.4675	2.4675
H3	1.0755	2.4675		1.9298
H4	1.0755	2.4675	1.9298

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.729		Br2	C1	H4	114.729
H3	C1	H4	124.889

Number	Element	Mulliken
1	C	-0.538
2	Cl	0.026
3	H	0.256
4	H	0.256

	x	y	z	Total
	0.457	1.774	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	1.022	0.103	0.000
y	0.103	4.271	0.000
z	0.000	0.000	1.873

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

using model chemistry: M06-2X/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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