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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	-499.464726
Energy at 298.15K
HF Energy	-499.464726
Nuclear repulsion energy	45.266532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3062	6.76
2	A'	1402	1344	9.70
3	A'	861	825	34.30
4	A'	202	194	68.86
5	A"	3361	3221	0.21
6	A"	992	950	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.119	0.000
Cl2	-0.000	-0.586	0.000
H3	0.000	1.620	0.962
H4	0.000	1.620	-0.962

	C1	Cl2	H3	H4
C1		1.7050	1.0843	1.0843
Cl2	1.7050		2.4064	2.4064
H3	1.0843	2.4064		1.9235
H4	1.0843	2.4064	1.9235

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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)
1	A₁	3195	3062	6.76
2	A₁	1402	1344	9.68
3	A₁	861	825	34.31
4	B₁	202	194	68.87
5	B₂	3361	3221	0.21
6	B₂	992	950	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.962	-1.620
H4	-0.962	-1.620

	C1	Cl2	H3	H4
C1		1.7049	1.0844	1.0844
Cl2	1.7049		2.4061	2.4061
H3	1.0844	2.4061		1.9238
H4	1.0844	2.4061	1.9238

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.510		Br2	C1	H4	117.510
H3	C1	H4	124.980

Number	Element	Mulliken
1	C	0.178
2	Cl	-0.017
3	H	-0.081
4	H	-0.081

	x	y	z	Total
	0.000	1.160	0.000	1.160
CHELPG
AIM
ESP

<r²>	32.200
(<r²>)^1/2	5.675

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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