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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	-499.199964
Energy at 298.15K
HF Energy	-499.199964
Nuclear repulsion energy	44.981730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3081	4.74
2	A'	1332	1324	8.50
3	A'	838	833	34.18
4	A'	93	93	73.35
5	A"	3259	3240	0.00
6	A"	950	944	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.125	0.000
Cl2	-0.004	-0.589	0.000
H3	0.042	1.631	0.971
H4	0.042	1.631	-0.971

	C1	Cl2	H3	H4
C1		1.7138	1.0965	1.0965
Cl2	1.7138		2.4239	2.4239
H3	1.0965	2.4239		1.9429
H4	1.0965	2.4239	1.9429

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

using model chemistry: PBEPBE/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	3099	3081	4.59
2	A₁	1332	1324	8.52
3	A₁	838	833	34.05
4	B₁	64i	64i	74.27
5	B₂	3260	3241	0.01
6	B₂	949	944	0.23

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.589
H3	0.972	-1.632
H4	-0.972	-1.632

	C1	Cl2	H3	H4
C1		1.7136	1.0964	1.0964
Cl2	1.7136		2.4246	2.4246
H3	1.0964	2.4246		1.9436
H4	1.0964	2.4246	1.9436

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.511		Br2	C1	H4	117.511
H3	C1	H4	124.740

Number	Element	Mulliken
1	C	-0.144
2	Cl	-0.034
3	H	0.089
4	H	0.089

	x	y	z	Total
	0.080	0.941	0.000	0.944
CHELPG
AIM
ESP

	x	y	z
x	1.657	0.021	0.000
y	0.021	4.522	0.000
z	0.000	0.000	2.404

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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