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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	-499.456468
Energy at 298.15K
HF Energy	-499.456468
Nuclear repulsion energy	44.959945

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'	3113	3113	9.24	126.34	0.08	0.14
2	A'	1370	1370	10.65	1.02	0.69	0.82
3	A'	815	815	32.34	9.22	0.10	0.18
4	A'	160	160	66.21	0.66	0.75	0.86
5	A"	3277	3277	0.31	52.14	0.75	0.86
6	A"	972	972	0.04	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.128	0.000
Cl2	-0.000	-0.590	0.000
H3	0.000	1.629	0.967
H4	0.000	1.629	-0.967

	C1	Cl2	H3	H4
C1		1.7179	1.0889	1.0889
Cl2	1.7179		2.4200	2.4200
H3	1.0889	2.4200		1.9340
H4	1.0889	2.4200	1.9340

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

using model chemistry: B97D3/daug-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	3113	3113	9.24	126.36	0.08	0.14
2	A₁	1370	1370	10.66
3	A₁	814	814	32.35
4	B₁	160	160	66.20
5	B₂	3277	3277	0.31
6	B₂	972	972	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.590
H3	0.967	-1.629
H4	-0.967	-1.629

	C1	Cl2	H3	H4
C1		1.7180	1.0889	1.0889
Cl2	1.7180		2.4201	2.4201
H3	1.0889	2.4201		1.9340
H4	1.0889	2.4201	1.9340

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.365		Br2	C1	H4	117.365
H3	C1	H4	125.270

Number	Element	Mulliken
1	C	0.582
2	Cl	0.361
3	H	-0.472
4	H	-0.472

	x	y	z	Total
	0.001	1.069	0.000	1.069
CHELPG
AIM
ESP

<r²>	32.513
(<r²>)^1/2	5.702

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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