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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	-499.262344
Energy at 298.15K
HF Energy	-499.171970
Nuclear repulsion energy	45.034058

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'	3199	3199	6.80	119.49	0.07	0.13
2	A'	1414	1414	12.15	0.71	0.69	0.82
3	A'	841	841	35.31	8.74	0.12	0.21
4	A'	117	117	68.28	0.42	0.75	0.86
5	A"	3364	3364	0.33	45.70	0.75	0.86
6	A"	995	995	0.04	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.127	0.000
Cl2	0.000	-0.589	0.000
H3	-0.001	1.626	0.963
H4	-0.001	1.626	-0.963

	C1	Cl2	H3	H4
C1		1.7161	1.0843	1.0843
Cl2	1.7161		2.4153	2.4153
H3	1.0843	2.4153		1.9250
H4	1.0843	2.4153	1.9250

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	3198	3198	6.79	119.60	0.07	0.13
2	A₁	1415	1415	12.18
3	A₁	841	841	35.27
4	B₁	123	123	68.24
5	B₂	3363	3363	0.32
6	B₂	995	995	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.127
Cl2	0.000	0.589
H3	0.962	-1.627
H4	-0.962	-1.627

	C1	Cl2	H3	H4
C1		1.7160	1.0843	1.0843
Cl2	1.7160		2.4158	2.4158
H3	1.0843	2.4158		1.9245
H4	1.0843	2.4158	1.9245

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.411		Br2	C1	H4	117.411
H3	C1	H4	125.177

Number	Element	Mulliken
1	C	0.327
2	Cl	-0.013
3	H	-0.157
4	H	-0.157

	x	y	z	Total
	-0.001	1.154	0.000	1.154
CHELPG
AIM
ESP

	x	y	z
x	3.418	0.000	0.000
y	0.000	5.328	0.001
z	0.000	0.001	3.580

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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