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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	-493.979411
Energy at 298.15K
HF Energy	-493.979411
Nuclear repulsion energy	43.608914

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'	3352	3352	2.39	40.87	0.14	0.25
2	A'	1508	1508	20.25	8.36	0.75	0.86
3	A'	887	887	36.34	7.98	0.34	0.50
4	A'	652	652	18.59	1.62	0.17	0.29
5	A"	3554	3554	0.19	24.74	0.75	0.86
6	A"	1046	1046	2.51	6.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.177	0.000
Cl2	-0.024	-0.608	0.000
H3	0.276	1.636	0.955
H4	0.276	1.636	-0.955

	C1	Cl2	H3	H4
C1		1.7847	1.1015	1.1015
Cl2	1.7847		2.4568	2.4568
H3	1.1015	2.4568		1.9106
H4	1.1015	2.4568	1.9106

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

using model chemistry: TPSSh/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	-493.978222
Energy at 298.15K
HF Energy	-493.978222
Nuclear repulsion energy	43.731429

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	3387	3387	3.38	38.42	0.14	0.25
2	A₁	1490	1490	26.87
3	A₁	898	898	32.67
4	B₁	499i	499i	46.80
5	B₂	3601	3601	2.13
6	B₂	1009	1009	2.31

Atom	y (Å)	z (Å)
C1	0.000	-1.166
Cl2	0.000	0.608
H3	0.972	-1.674
H4	-0.972	-1.674

	C1	Cl2	H3	H4
C1		1.7747	1.0965	1.0965
Cl2	1.7747		2.4805	2.4805
H3	1.0965	2.4805		1.9441
H4	1.0965	2.4805	1.9441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.614		Br2	C1	H4	114.614
H3	C1	H4	120.295

Number	Element	Mulliken
1	C	-0.083
2	Cl	-0.112
3	H	0.098
4	H	0.098

	x	y	z	Total
	0.400	1.631	0.000	1.680
CHELPG
AIM
ESP

	x	y	z
x	0.399	0.109	0.000
y	0.109	2.470	0.000
z	0.000	0.000	0.905

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

using model chemistry: TPSSh/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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