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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	-499.261915
Energy at 298.15K
HF Energy	-499.261915
Nuclear repulsion energy	45.331036

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'	3193	3064	6.00	109.31	0.13	0.23
2	A'	1418	1361	9.32	1.40	0.67	0.80
3	A'	854	820	40.80	6.48	0.29	0.45
4	A'	212	203	97.37	0.01	0.75	0.85
5	A"	3350	3214	0.01	47.72	0.75	0.86
6	A"	1003	963	0.58	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.119	0.000
Cl2	-0.000	-0.585	0.000
H3	0.001	1.619	0.955
H4	0.001	1.619	-0.955

	C1	Cl2	H3	H4
C1		1.7041	1.0780	1.0780
Cl2	1.7041		2.4022	2.4022
H3	1.0780	2.4022		1.9100
H4	1.0780	2.4022	1.9100

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

using model chemistry: PBE1PBE/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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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	3192	3063	6.02	109.46	0.13	0.23
2	A₁	1419	1361	9.32
3	A₁	855	821	40.72
4	B₁	217	209	97.29
5	B₂	3348	3213	0.01
6	B₂	1004	963	0.58

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.585
H3	0.955	-1.620
H4	-0.955	-1.620

	C1	Cl2	H3	H4
C1		1.7038	1.0782	1.0782
Cl2	1.7038		2.4027	2.4027
H3	1.0782	2.4027		1.9093
H4	1.0782	2.4027	1.9093

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.642		Br2	C1	H4	117.642
H3	C1	H4	124.717

Number	Element	Mulliken
1	C	-0.296
2	Cl	-0.042
3	H	0.169
4	H	0.169

	x	y	z	Total
	0.002	1.148	0.000	1.148
CHELPG
AIM
ESP

<r²>	32.093
(<r²>)^1/2	5.665

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

using model chemistry: PBE1PBE/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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