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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	-498.418425
Energy at 298.15K
HF Energy	-498.418425
Nuclear repulsion energy	43.705945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3013	8.00
2	A'	1520	1361	29.92
3	A'	780	699	50.85
4	A'	610	546	58.70
5	A"	3538	3167	0.36
6	A"	1075	962	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.183	0.000
Cl2	-0.018	-0.610	0.000
H3	0.211	1.632	0.941
H4	0.211	1.632	-0.941

	C1	Cl2	H3	H4
C1		1.7930	1.0669	1.0669
Cl2	1.7930		2.4414	2.4414
H3	1.0669	2.4414		1.8813
H4	1.0669	2.4414	1.8813

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

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

	hartrees
Energy at 0K	-498.417788
Energy at 298.15K
HF Energy	-498.417788
Nuclear repulsion energy	43.849085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3390	3035	4.18
2	A₁	1509	1351	35.64
3	A₁	782	700	46.34
4	B₁	484i	433i	104.75
5	B₂	3577	3202	0.11
6	B₂	1054	944	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.175
Cl2	0.000	0.609
H3	0.952	-1.651
H4	-0.952	-1.651

	C1	Cl2	H3	H4
C1		1.7834	1.0643	1.0643
Cl2	1.7834		2.4518	2.4518
H3	1.0643	2.4518		1.9038
H4	1.0643	2.4518	1.9038

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.842		Br2	C1	H4	114.842
H3	C1	H4	123.692

Number	Element	Mulliken
1	C	-0.397
2	Cl	-0.032
3	H	0.215
4	H	0.215

	x	y	z	Total
	0.464	2.160	0.000	2.209
CHELPG
AIM
ESP

<r²>	33.749
(<r²>)^1/2	5.809

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

using model chemistry: ROHF/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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