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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	-499.440960
Energy at 298.15K
HF Energy	-499.440960
Nuclear repulsion energy	45.387836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3063	5.99
2	A'	1435	1365	11.49
3	A'	866	824	40.12
4	A'	225	214	103.07
5	A"	3373	3211	0.08
6	A"	1016	967	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.116	0.000
Cl2	-0.000	-0.585	0.000
H3	0.002	1.620	0.954
H4	0.002	1.620	-0.954

	C1	Cl2	H3	H4
C1		1.7008	1.0791	1.0791
Cl2	1.7008		2.4022	2.4022
H3	1.0791	2.4022		1.9087
H4	1.0791	2.4022	1.9087

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

using model chemistry: mPW1PW91/6-31+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)
1	A₁	3218	3063	5.98
2	A₁	1434	1365	11.49
3	A₁	865	824	40.17
4	B₁	223	213	103.11
5	B₂	3373	3211	0.09
6	B₂	1017	968	0.59

Atom	y (Å)	z (Å)
C1	0.000	-1.116
Cl2	0.000	0.585
H3	0.955	-1.620
H4	-0.955	-1.620

	C1	Cl2	H3	H4
C1		1.7009	1.0791	1.0791
Cl2	1.7009		2.4019	2.4019
H3	1.0791	2.4019		1.9092
H4	1.0791	2.4019	1.9092

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.825		Br2	C1	H4	117.825
H3	C1	H4	124.350

Number	Element	Mulliken
1	C	-0.467
2	Cl	0.057
3	H	0.205
4	H	0.205

	x	y	z	Total
	0.004	1.193	0.000	1.193
CHELPG
AIM
ESP

<r²>	32.122
(<r²>)^1/2	5.668

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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