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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	-953.977311
Energy at 298.15K
HF Energy	-953.916166
Nuclear repulsion energy	120.132278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3338	2.33
2	A₁	651	651	14.63
3	A₁	273	273	0.77
4	B₁	480i	480i	97.85
5	B₂	1191	1191	66.75
6	B₂	801	801	145.18

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	1.7887	1.7887
H2	1.0735		2.5112	2.5112
Cl3	1.7887	2.5112		3.0797
Cl4	1.7887	2.5112	3.0797

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

using model chemistry: B2PLYP=FULLultrafine/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	-953.979625
Energy at 298.15K
HF Energy	-953.917977
Nuclear repulsion energy	119.456999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	1.77
2	A'	702	702	32.93
3	A'	543	543	14.04
4	A'	270	270	0.55
5	A"	1218	1218	43.20
6	A"	750	750	180.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.770	0.000
H2	-0.614	1.647	0.000
Cl3	0.015	-0.184	1.540
Cl4	0.015	-0.184	-1.540

	C1	H2	Cl3	Cl4
C1		1.0794	1.8117	1.8117
H2	1.0794		2.4740	2.4740
Cl3	1.8117	2.4740		3.0798
Cl4	1.8117	2.4740	3.0798

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	120.588		Cl3	C1	Cl4	118.824
Cl4	C1	H2	120.588

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.331		Cl3	C1	Cl4	116.421
Cl4	C1	H2	115.331

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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