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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	-493.129125
Energy at 298.15K
HF Energy	-493.081886
Nuclear repulsion energy	43.647659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3058	0.58
2	A'	1566	1392	25.51
3	A'	928	825	28.61
4	A'	766	681	8.43
5	A"	3630	3227	0.07
6	A"	1083	963	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.175	0.000
Cl2	-0.026	-0.607	0.000
H3	0.294	1.637	0.948
H4	0.294	1.637	-0.948

	C1	Cl2	H3	H4
C1		1.7827	1.1012	1.1012
Cl2	1.7827		2.4567	2.4567
H3	1.1012	2.4567		1.8952
H4	1.1012	2.4567	1.8952

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

using model chemistry: MP2=FULL/STO-3G

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	-493.127166
Energy at 298.15K
HF Energy	-493.080585
Nuclear repulsion energy	43.757726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3474	3088	0.97
2	A₁	1544	1372	35.98
3	A₁	938	834	25.15
4	B₁	616i	548i	32.68
5	B₂	3680	3271	1.77
6	B₂	1039	924	3.52

Atom	y (Å)	z (Å)
C1	0.000	-1.164
Cl2	0.000	0.609
H3	0.967	-1.679
H4	-0.967	-1.679

	C1	Cl2	H3	H4
C1		1.7729	1.0958	1.0958
Cl2	1.7729		2.4838	2.4838
H3	1.0958	2.4838		1.9346
H4	1.0958	2.4838	1.9346

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.768		Br2	C1	H4	114.768
H3	C1	H4	118.747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.020		Br2	C1	H4	118.020
H3	C1	H4	123.960

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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