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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	-499.371171
Energy at 298.15K
HF Energy	-499.371171
Nuclear repulsion energy	45.305919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3074	6.85
2	A'	1438	1376	12.81
3	A'	860	823	37.34
4	A'	98	94	94.22
5	A"	3363	3217	0.19
6	A"	1016	972	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.118	0.000
Cl2	-0.000	-0.586	0.000
H3	0.001	1.624	0.955
H4	0.001	1.624	-0.955

	C1	Cl2	H3	H4
C1		1.7038	1.0809	1.0809
Cl2	1.7038		2.4072	2.4072
H3	1.0809	2.4072		1.9107
H4	1.0809	2.4072	1.9107

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

using model chemistry: B3PW91/6-31G*

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	3213	3074	6.86
2	A₁	1438	1376	12.80
3	A₁	861	823	37.34
4	B₁	98	94	94.23
5	B₂	3362	3217	0.19
6	B₂	1016	972	0.47

Atom	y (Å)	z (Å)
C1	0.000	-1.118
Cl2	0.000	0.586
H3	0.955	-1.624
H4	-0.955	-1.624

	C1	Cl2	H3	H4
C1		1.7037	1.0809	1.0809
Cl2	1.7037		2.4071	2.4071
H3	1.0809	2.4071		1.9108
H4	1.0809	2.4071	1.9108

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.891		Br2	C1	H4	117.891
H3	C1	H4	124.218

Number	Element	Mulliken
1	C	-0.456
2	Cl	0.017
3	H	0.220
4	H	0.220

	x	y	z	Total
	0.001	1.219	0.000	1.219
CHELPG
AIM
ESP

<r²>	31.957
(<r²>)^1/2	5.653

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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