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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	-54.165380
Energy at 298.15K
HF Energy	-54.165380
Nuclear repulsion energy	21.693971

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'	3226	3226	8.49	116.16	0.13	0.23
2	A'	1415	1415	8.33	1.13	0.65	0.79
3	A'	786	786	44.85	14.44	0.34	0.51
4	A'	214	214	162.82	0.00	0.74	0.85
5	A"	3412	3412	2.61	32.67	0.75	0.86
6	A"	1004	1004	0.46	6.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.168	0.000
Cl2	-0.000	-0.607	0.000
H3	0.000	1.653	0.965
H4	0.000	1.653	-0.965

	C1	Cl2	H3	H4
C1		1.7748	1.0797	1.0797
Cl2	1.7748		2.4569	2.4569
H3	1.0797	2.4569		1.9295
H4	1.0797	2.4569	1.9295

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

using model chemistry: wB97X-D/LANL2DZ

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	3226	3226	8.48	116.19	0.13	0.23
2	A₁	1415	1415	8.35
3	A₁	786	786	44.81
4	B₁	215	215	162.76
5	B₂	3411	3411	2.62
6	B₂	1004	1004	0.46

Atom	y (Å)	z (Å)
C1	0.000	-1.168
Cl2	0.000	0.607
H3	0.965	-1.653
H4	-0.965	-1.653

	C1	Cl2	H3	H4
C1		1.7750	1.0798	1.0798
Cl2	1.7750		2.4574	2.4574
H3	1.0798	2.4574		1.9292
H4	1.0798	2.4574	1.9292

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.683		Br2	C1	H4	116.683
H3	C1	H4	126.634

Number	Element	Mulliken
1	C	-0.493
2	Cl	-0.028
3	H	0.261
4	H	0.261

	x	y	z	Total
	0.001	1.718	0.000	1.718
CHELPG
AIM
ESP

<r²>	29.269
(<r²>)^1/2	5.410

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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