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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	-499.476677
Energy at 298.15K
HF Energy	-499.476677
Nuclear repulsion energy	45.450276

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'	3114	3074	9.13	112.30	0.08	0.15
2	A'	1384	1366	8.31	1.04	0.73	0.84
3	A'	824	813	29.05	8.33	0.10	0.18
4	A'	192	189	66.53	0.82	0.75	0.86
5	A"	3262	3220	0.19	48.95	0.75	0.86
6	A"	982	969	0.08	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.114	0.000
Cl2	-0.000	-0.584	0.000
H3	0.000	1.618	0.955
H4	0.000	1.618	-0.955

	C1	Cl2	H3	H4
C1		1.6974	1.0803	1.0803
Cl2	1.6974		2.4000	2.4000
H3	1.0803	2.4000		1.9110
H4	1.0803	2.4000	1.9110

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	3114	3073	9.16	112.37	0.08	0.15
2	A₁	1385	1367	8.31
3	A₁	825	814	29.00
4	B₁	195	193	66.51
5	B₂	3262	3219	0.20
6	B₂	982	970	0.08

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.583
H3	0.955	-1.618
H4	-0.955	-1.618

	C1	Cl2	H3	H4
C1		1.6969	1.0804	1.0804
Cl2	1.6969		2.3999	2.3999
H3	1.0804	2.3999		1.9106
H4	1.0804	2.3999	1.9106

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.817		Br2	C1	H4	117.817
H3	C1	H4	124.365

Number	Element	Mulliken
1	C	-0.252
2	Cl	-0.114
3	H	0.183
4	H	0.183

	x	y	z	Total
	0.001	0.994	0.000	0.994
CHELPG
AIM
ESP

<r²>	32.068
(<r²>)^1/2	5.663

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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