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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	-498.752274
Energy at 298.15K
HF Energy	-498.464569
Nuclear repulsion energy	45.385374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3297	8.48
2	A'	1504	1504	18.07
3	A'	878	878	34.60
4	A'	293	293	68.24
5	A"	3447	3447	0.52
6	A"	1051	1051	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.119	0.000
Cl2	-0.010	-0.585	0.000
H3	0.111	1.616	0.943
H4	0.111	1.616	-0.943

	C1	Cl2	H3	H4
C1		1.7037	1.0728	1.0728
Cl2	1.7037		2.3978	2.3978
H3	1.0728	2.3978		1.8854
H4	1.0728	2.3978	1.8854

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

using model chemistry: MP3=FULL/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	-498.752239
Energy at 298.15K
HF Energy	-498.464428
Nuclear repulsion energy	45.413375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3305	7.21
2	A₁	1504	1504	18.62
3	A₁	881	881	33.37
4	B₁	210i	210i	78.44
5	B₂	3457	3457	0.22
6	B₂	1046	1046	0.07

Atom	y (Å)	z (Å)
C1	0.000	-1.117
Cl2	0.000	0.585
H3	0.945	-1.622
H4	-0.945	-1.622

	C1	Cl2	H3	H4
C1		1.7018	1.0720	1.0720
Cl2	1.7018		2.4012	2.4012
H3	1.0720	2.4012		1.8907
H4	1.0720	2.4012	1.8907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.640		Br2	C1	H4	117.640
H3	C1	H4	122.977

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.136		Br2	C1	H4	118.136
H3	C1	H4	123.728

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

using model chemistry: MP3=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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