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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.450025
Energy at 298.15K
HF Energy	-499.450025
Nuclear repulsion energy	45.125666

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'	3096	3096	7.10	118.87	0.12	0.21
2	A'	1376	1376	9.56	1.48	0.60	0.75
3	A'	801	801	30.11	8.92	0.22	0.36
4	A'	212	212	75.60	0.11	0.75	0.86
5	A"	3244	3244	0.17	52.65	0.75	0.86
6	A"	970	970	0.20	2.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.124	0.000
Cl2	-0.000	-0.588	0.000
H3	0.001	1.627	0.958
H4	0.001	1.627	-0.958

	C1	Cl2	H3	H4
C1		1.7121	1.0821	1.0821
Cl2	1.7121		2.4136	2.4136
H3	1.0821	2.4136		1.9159
H4	1.0821	2.4136	1.9159

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

using model chemistry: BLYP/Def2TZVPP

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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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	3094	3094	7.14	119.09	0.12	0.21
2	A₁	1377	1377	9.59
3	A₁	801	801	30.02
4	B₁	219	219	75.51
5	B₂	3242	3242	0.20
6	B₂	970	970	0.21

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.957	-1.628
H4	-0.957	-1.628

	C1	Cl2	H3	H4
C1		1.7117	1.0823	1.0823
Cl2	1.7117		2.4143	2.4143
H3	1.0823	2.4143		1.9149
H4	1.0823	2.4143	1.9149

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.720		Br2	C1	H4	117.720
H3	C1	H4	124.561

Number	Element	Mulliken
1	C	-0.209
2	Cl	-0.053
3	H	0.131
4	H	0.131

	x	y	z	Total
	0.001	0.915	0.000	0.915
CHELPG
AIM
ESP

<r²>	32.414
(<r²>)^1/2	5.693

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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