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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	-499.411639
Energy at 298.15K
HF Energy	-499.411639
Nuclear repulsion energy	45.240917

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'	3181	3067	6.38	109.34	0.13	0.23
2	A'	1414	1364	9.80	1.35	0.68	0.81
3	A'	842	812	40.59	6.89	0.29	0.45
4	A'	209	202	97.50	0.00	0.75	0.86
5	A"	3337	3218	0.00	48.14	0.75	0.86
6	A"	1000	964	0.57	3.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.122	0.000
Cl2	-0.000	-0.587	0.000
H3	0.000	1.622	0.955
H4	0.000	1.622	-0.955

	C1	Cl2	H3	H4
C1		1.7084	1.0780	1.0780
Cl2	1.7084		2.4060	2.4060
H3	1.0780	2.4060		1.9101
H4	1.0780	2.4060	1.9101

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

using model chemistry: B3PW91/TZVP

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	3180	3067	6.39	109.45	0.13	0.23
2	A₁	1415	1364	9.81
3	A₁	842	812	40.54
4	B₁	213	205	97.44
5	B₂	3336	3217	0.01
6	B₂	1000	964	0.58

Atom	y (Å)	z (Å)
C1	0.000	-1.122
Cl2	0.000	0.587
H3	0.955	-1.622
H4	-0.955	-1.622

	C1	Cl2	H3	H4
C1		1.7082	1.0781	1.0781
Cl2	1.7082		2.4065	2.4065
H3	1.0781	2.4065		1.9095
H4	1.0781	2.4065	1.9095

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.632		Br2	C1	H4	117.632
H3	C1	H4	124.737

Number	Element	Mulliken
1	C	-0.296
2	Cl	-0.043
3	H	0.169
4	H	0.169

	x	y	z	Total
	0.001	1.140	0.000	1.140
CHELPG
AIM
ESP

<r²>	32.159
(<r²>)^1/2	5.671

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

using model chemistry: B3PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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