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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	-954.265789
Energy at 298.15K
HF Energy	-954.153090
Nuclear repulsion energy	124.955009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3312	0.25
2	A₁	730	730	10.54
3	A₁	313	313	0.44
4	B₁	291i	291i	74.20
5	B₂	1290	1290	41.76
6	B₂	886	886	154.06

Atom	y (Å)	z (Å)
C1	0.000	0.678
H2	0.000	1.753
Cl3	1.485	-0.171
Cl4	-1.485	-0.171

	C1	H2	Cl3	Cl4
C1		1.0749	1.7107	1.7107
H2	1.0749		2.4306	2.4306
Cl3	1.7107	2.4306		2.9699
Cl4	1.7107	2.4306	2.9699

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

using model chemistry: B2PLYP/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	-954.266150
Energy at 298.15K	-954.266851
HF Energy	-954.153314
Nuclear repulsion energy	124.710887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3283	0.95
2	A'	737	737	16.98
3	A'	399	399	41.33
4	A'	308	308	1.89
5	A"	1295	1295	35.92
6	A"	857	857	169.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.697	0.000
H2	-0.407	1.690	0.000
Cl3	0.010	-0.173	1.484
Cl4	0.010	-0.173	-1.484

	C1	H2	Cl3	Cl4
C1		1.0774	1.7195	1.7195
H2	1.0774		2.4174	2.4174
Cl3	1.7195	2.4174		2.9672
Cl4	1.7195	2.4174	2.9672

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.769		Cl3	C1	Cl4	120.463
Cl4	C1	H2	119.769

Number	Element	Mulliken
1	C	-0.397
2	H	0.273
3	Cl	0.062
4	Cl	0.062

	x	y	z	Total
	0.000	0.000	1.041	1.041
CHELPG
AIM
ESP

<r²>	101.080
(<r²>)^1/2	10.054

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

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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