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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	-959.030898
Energy at 298.15K
HF Energy	-959.030898
Nuclear repulsion energy	125.268207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3132	0.77
2	A₁	764	728	11.42
3	A₁	311	296	0.43
4	B₁	397i	378i	51.51
5	B₂	1213	1155	54.19
6	B₂	936	892	152.49

Atom	y (Å)	z (Å)
C1	0.000	0.676
H2	0.000	1.764
Cl3	1.480	-0.171
Cl4	-1.480	-0.171

	C1	H2	Cl3	Cl4
C1		1.0878	1.7055	1.7055
H2	1.0878		2.4364	2.4364
Cl3	1.7055	2.4364		2.9599
Cl4	1.7055	2.4364	2.9599

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

using model chemistry: wB97X-D/cc-pVDZ

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	-959.031844
Energy at 298.15K	-959.032661
HF Energy	-959.031844
Nuclear repulsion energy	125.121565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3089	1.46
2	A'	768	732	17.30
3	A'	506	482	25.28
4	A'	305	291	0.58
5	A"	1221	1163	43.39
6	A"	904	861	179.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.701	0.000
H2	-0.500	1.665	0.000
Cl3	0.013	-0.173	1.476
Cl4	0.013	-0.173	-1.476

	C1	H2	Cl3	Cl4
C1		1.0911	1.7152	1.7152
H2	1.0911		2.4117	2.4117
Cl3	1.7152	2.4117		2.9515
Cl4	1.7152	2.4117	2.9515

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.803		Cl3	C1	Cl4	120.394
Cl4	C1	H2	119.803

Number	Element	Mulliken
1	C	-0.139
2	H	0.126
3	Cl	0.007
4	Cl	0.007

	x	y	z	Total
	0.000	0.000	0.943	0.943
CHELPG
AIM
ESP

<r²>	100.241
(<r²>)^1/2	10.012

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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