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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.768225
Energy at 298.15K
HF Energy	-498.486178
Nuclear repulsion energy	44.948417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3066	7.85
2	A'	1432	1370	14.81
3	A'	859	822	35.76
4	A'	341	327	56.79
5	A"	3354	3209	0.16
6	A"	1005	962	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.128	0.000
Cl2	-0.012	-0.590	0.000
H3	0.137	1.628	0.959
H4	0.137	1.628	-0.959

	C1	Cl2	H3	H4
C1		1.7176	1.0918	1.0918
Cl2	1.7176		2.4210	2.4210
H3	1.0918	2.4210		1.9178
H4	1.0918	2.4210	1.9178

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

using model chemistry: CCD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-498.768154
Energy at 298.15K
HF Energy	-498.485931
Nuclear repulsion energy	44.981113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3076	6.06
2	A₁	1431	1369	15.39
3	A₁	863	826	34.17
4	B₁	247i	236i	67.91
5	B₂	3369	3223	0.00
6	B₂	998	955	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.590
H3	0.963	-1.637
H4	-0.963	-1.637

	C1	Cl2	H3	H4
C1		1.7152	1.0907	1.0907
Cl2	1.7152		2.4264	2.4264
H3	1.0907	2.4264		1.9262
H4	1.0907	2.4264	1.9262

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.280		Br2	C1	H4	117.280
H3	C1	H4	122.871

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.988		Br2	C1	H4	117.988
H3	C1	H4	124.025

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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