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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	-499.480616
Energy at 298.15K	-499.481447
HF Energy	-499.480616
Nuclear repulsion energy	45.048085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3065	6.16
2	A'	1417	1368	11.37
3	A'	819	791	40.69
4	A'	190	183	98.50
5	A"	3332	3216	0.03
6	A"	999	964	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.128	0.000
Cl2	0.000	-0.590	0.000
H3	-0.000	1.626	0.955
H4	-0.000	1.626	-0.955

	C1	Cl2	H3	H4
C1		1.7181	1.0767	1.0767
Cl2	1.7181		2.4128	2.4128
H3	1.0767	2.4128		1.9095
H4	1.0767	2.4128	1.9095

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

using model chemistry: B3LYP/TZVP

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	-499.480612
Energy at 298.15K
HF Energy	-499.480612
Nuclear repulsion energy	45.045042

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	3174	3065	6.15	110.59	0.13	0.24
2	A₁	1416	1367	11.40
3	A₁	820	792	40.68
4	B₁	188	181	98.47
5	B₂	3331	3215	0.03
6	B₂	998	963	0.50

Atom	y (Å)	z (Å)
C1	0.000	-1.129
Cl2	0.000	0.590
H3	0.955	-1.626
H4	-0.955	-1.626

	C1	Cl2	H3	H4
C1		1.7182	1.0767	1.0767
Cl2	1.7182		2.4130	2.4130
H3	1.0767	2.4130		1.9093
H4	1.0767	2.4130	1.9093

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.537		Br2	C1	H4	117.537
H3	C1	H4	124.926

Number	Element	Mulliken
1	C	-0.291
2	Cl	-0.037
3	H	0.164
4	H	0.164

	x	y	z	Total
	-0.000	1.116	0.000	1.116
CHELPG
AIM
ESP

<r²>	32.444
(<r²>)^1/2	5.696

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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