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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	-498.456758
Energy at 298.15K
HF Energy	-498.456758
Nuclear repulsion energy	45.105091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	2986	17.32
2	A'	1558	1387	24.03
3	A'	875	779	47.81
4	A'	697	621	37.45
5	A"	3497	3113	2.56
6	A"	1108	987	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	1.134	0.000
Cl2	-0.021	-0.588	0.000
H3	0.237	1.596	0.931
H4	0.237	1.596	-0.931

	C1	Cl2	H3	H4
C1		1.7215	1.0705	1.0705
Cl2	1.7215		2.3877	2.3877
H3	1.0705	2.3877		1.8612
H4	1.0705	2.3877	1.8612

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	-498.455718
Energy at 298.15K
HF Energy	-498.455718
Nuclear repulsion energy	45.243678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3017	9.39
2	A₁	1550	1380	27.63
3	A₁	885	788	40.64
4	B₁	557i	496i	80.16
5	B₂	3545	3156	0.08
6	B₂	1083	964	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.944	-1.622
H4	-0.944	-1.622

	C1	Cl2	H3	H4
C1		1.7122	1.0671	1.0671
Cl2	1.7122		2.4028	2.4028
H3	1.0671	2.4028		1.8884
H4	1.0671	2.4028	1.8884

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.577		Br2	C1	H4	115.577
H3	C1	H4	120.747

Number	Element	Mulliken
1	C	-0.385
2	Cl	-0.050
3	H	0.218
4	H	0.218

	x	y	z	Total
	0.441	1.620	0.000	1.679
CHELPG
AIM
ESP

<r²>	32.262
(<r²>)^1/2	5.680

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)