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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	-499.307808
Energy at 298.15K	-499.308567
HF Energy	-499.196948
Nuclear repulsion energy	45.437156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3071	7.11
2	A'	1431	1373	10.90
3	A'	847	812	33.90
4	A'	137	131	70.59
5	A"	3354	3218	0.04
6	A"	1006	965	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.124	0.000
Cl2	-0.010	-0.586	0.000
H3	0.120	1.612	0.949
H4	0.120	1.612	-0.949

	C1	Cl2	H3	H4
C1		1.7103	1.0751	1.0751
Cl2	1.7103		2.3979	2.3979
H3	1.0751	2.3979		1.8981
H4	1.0751	2.3979	1.8981

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

using model chemistry: B2PLYP/cc-pVTZ

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	-499.307805
Energy at 298.15K
HF Energy	-499.196944
Nuclear repulsion energy	45.433911

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	3200	3070	7.10	110.77	0.11	0.20
2	A₁	1431	1373	10.93
3	A₁	847	812	33.88
4	B₁	139	133	70.58
5	B₂	3353	3217	0.04
6	B₂	1005	965	0.08

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.584
H3	0.950	-1.617
H4	-0.950	-1.617

	C1	Cl2	H3	H4
C1		1.7008	1.0736	1.0736
Cl2	1.7008		2.3971	2.3971
H3	1.0736	2.3971		1.9002
H4	1.0736	2.3971	1.9002

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.995		Br2	C1	H4	116.995
H3	C1	H4	123.956

Number	Element	Mulliken
1	C	-0.208
2	Cl	-0.078
3	H	0.143
4	H	0.143

	x	y	z
x	2.412	0.001	0.000
y	0.001	4.793	0.000
z	0.000	0.000	2.848

<r²>	32.017
(<r²>)^1/2	5.658

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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