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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	-498.057610
Energy at 298.15K
HF Energy	-498.057610
Nuclear repulsion energy	45.592244

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	3074	3.33	113.53	0.10	0.19
2	A'	1369	1349	4.86	2.84	0.66	0.79
3	A'	878	865	32.79	9.17	0.22	0.37
4	A'	332	327	122.36	0.54	0.75	0.86
5	A"	3270	3222	0.68	53.80	0.75	0.86
6	A"	980	966	1.53	3.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.106	0.000
Cl2	0.000	-0.581	0.000
H3	-0.000	1.617	0.963
H4	-0.000	1.617	-0.963

	C1	Cl2	H3	H4
C1		1.6870	1.0902	1.0902
Cl2	1.6870		2.3995	2.3995
H3	1.0902	2.3995		1.9266
H4	1.0902	2.3995	1.9266

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

using model chemistry: SVWN/6-31+G**

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	3121	3074	3.32	113.49	0.10	0.19
2	A₁	1369	1349	4.85
3	A₁	878	865	32.81
4	B₁	331	326	122.39
5	B₂	3271	3222	0.69
6	B₂	980	966	1.52

Atom	y (Å)	z (Å)
C1	0.000	-1.106
Cl2	0.000	0.581
H3	0.963	-1.617
H4	-0.963	-1.617

	C1	Cl2	H3	H4
C1		1.6871	1.0902	1.0902
Cl2	1.6871		2.3993	2.3993
H3	1.0902	2.3993		1.9268
H4	1.0902	2.3993	1.9268

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.926		Br2	C1	H4	117.926
H3	C1	H4	124.147

Number	Element	Mulliken
1	C	-0.532
2	Cl	0.095
3	H	0.219
4	H	0.219

	x	y	z	Total
	-0.000	0.890	0.000	0.890
CHELPG
AIM
ESP

<r²>	32.085
(<r²>)^1/2	5.664

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

using model chemistry: SVWN/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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