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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	-496.193799
Energy at 298.15K
HF Energy	-496.052020
Nuclear repulsion energy	42.629066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3071	3.26
2	A'	1414	1370	22.65
3	A'	676	655	32.37
4	A'	434	421	67.54
5	A"	3331	3229	0.30
6	A"	960	931	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	1.217	0.000
Cl2	-0.016	-0.626	0.000
H3	0.185	1.672	0.961
H4	0.185	1.672	-0.961

	C1	Cl2	H3	H4
C1		1.8431	1.0821	1.0821
Cl2	1.8431		2.4990	2.4990
H3	1.0821	2.4990		1.9218
H4	1.0821	2.4990	1.9218

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

using model chemistry: QCISD/3-21G

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	-496.193573
Energy at 298.15K
HF Energy	-496.051699
Nuclear repulsion energy	42.722059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3085	1.77
2	A₁	1407	1364	26.91
3	A₁	676	655	28.25
4	B₁	323i	313i	103.61
5	B₂	3355	3252	0.00
6	B₂	943	914	0.14

Atom	y (Å)	z (Å)
C1	0.000	-1.210
Cl2	0.000	0.626
H3	0.969	-1.688
H4	-0.969	-1.688

	C1	Cl2	H3	H4
C1		1.8360	1.0803	1.0803
Cl2	1.8360		2.5086	2.5086
H3	1.0803	2.5086		1.9376
H4	1.0803	2.5086	1.9376

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.867		Br2	C1	H4	114.867
H3	C1	H4	125.250

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.262		Br2	C1	H4	116.262
H3	C1	H4	127.477

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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