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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	-496.193136
Energy at 298.15K
HF Energy	-496.052086
Nuclear repulsion energy	42.692236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3179	3083
2	A'	1428	1385
3	A'	695	674
4	A'	486	471
5	A"	3343	3242
6	A"	971	942

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.215	0.000
Cl2	-0.018	-0.625	0.000
H3	0.202	1.668	0.958
H4	0.202	1.668	-0.958

	C1	Cl2	H3	H4
C1		1.8401	1.0819	1.0819
Cl2	1.8401		2.4943	2.4943
H3	1.0819	2.4943		1.9159
H4	1.0819	2.4943	1.9159

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

using model chemistry: MP4/3-21G

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	-496.192794
Energy at 298.15K
HF Energy	-496.051802
Nuclear repulsion energy	42.834064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3200	3103
2	A₁	1422	1379
3	A₁	696	675
4	B₁	367i	355i
5	B₂	3376	3274
6	B₂	953	924

Atom	y (Å)	z (Å)
C1	0.000	-1.206
Cl2	0.000	0.624
H3	0.968	-1.685
H4	-0.968	-1.685

	C1	Cl2	H3	H4
C1		1.8303	1.0795	1.0795
Cl2	1.8303		2.5032	2.5032
H3	1.0795	2.5032		1.9355
H4	1.0795	2.5032	1.9355

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.724		Br2	C1	H4	114.724
H3	C1	H4	124.609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.300		Br2	C1	H4	116.300
H3	C1	H4	127.401

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

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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