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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-953.977308
Energy at 298.15K
HF Energy	-953.916162
Nuclear repulsion energy	120.126429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	3179	2.33
2	A₁	650	619	14.63
3	A₁	272	259	0.77
4	B₁	480i	457i	97.87
5	B₂	1191	1134	66.69
6	B₂	801	763	145.22

Atom	y (Å)	z (Å)
C1	0.000	0.729
H2	0.000	1.802
Cl3	1.540	-0.182
Cl4	-1.540	-0.182

	C1	H2	Cl3	Cl4
C1		1.0735	1.7888	1.7888
H2	1.0735		2.5112	2.5112
Cl3	1.7888	2.5112		3.0799
Cl4	1.7888	2.5112	3.0799

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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	-953.979623
Energy at 298.15K	-953.980344
HF Energy	-953.917962
Nuclear repulsion energy	119.413321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3114	1.78
2	A'	703	669	32.97
3	A'	545	519	13.85
4	A'	269	257	0.55
5	A"	1219	1160	43.18
6	A"	749	713	180.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.770	0.000
H2	-0.616	1.646	0.000
Cl3	0.015	-0.184	1.541
Cl4	0.015	-0.184	-1.541

	C1	H2	Cl3	Cl4
C1		1.0795	1.8123	1.8123
H2	1.0795		2.4741	2.4741
Cl3	1.8123	2.4741		3.0812
Cl4	1.8123	2.4741	3.0812

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.582		Cl3	C1	Cl4	118.837
Cl4	C1	H2	120.582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.289		Cl3	C1	Cl4	116.439
Cl4	C1	H2	115.289

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)