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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	-499.483317
Energy at 298.15K
HF Energy	-499.483317
Nuclear repulsion energy	45.292349

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'	3121	3073	8.99	124.70	0.07	0.14
2	A'	1381	1360	9.65	1.14	0.73	0.85
3	A'	814	802	30.21	8.94	0.09	0.16
4	A'	149	146	63.88	0.70	0.75	0.86
5	A"	3270	3220	0.18	52.25	0.75	0.86
6	A"	978	963	0.05	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.119	0.000
Cl2	-0.000	-0.586	0.000
H3	0.000	1.621	0.957
H4	0.000	1.621	-0.957

	C1	Cl2	H3	H4
C1		1.7051	1.0800	1.0800
Cl2	1.7051		2.4049	2.4049
H3	1.0800	2.4049		1.9133
H4	1.0800	2.4049	1.9133

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

using model chemistry: B97D3/aug-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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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	3120	3073	9.00	124.80	0.07	0.14
2	A₁	1381	1360	9.67
3	A₁	815	802	30.18
4	B₁	153	150	63.85
5	B₂	3269	3219	0.18
6	B₂	978	963	0.05

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.956	-1.621
H4	-0.956	-1.621

	C1	Cl2	H3	H4
C1		1.7050	1.0801	1.0801
Cl2	1.7050		2.4053	2.4053
H3	1.0801	2.4053		1.9129
H4	1.0801	2.4053	1.9129

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.656		Br2	C1	H4	117.656
H3	C1	H4	124.688

Number	Element	Mulliken
1	C	-0.698
2	Cl	0.022
3	H	0.338
4	H	0.338

	x	y	z	Total
	0.001	1.031	0.000	1.031
CHELPG
AIM
ESP

<r²>	32.192
(<r²>)^1/2	5.674

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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