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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	-948.524554
Energy at 298.15K
HF Energy	-948.524554
Nuclear repulsion energy	121.074551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3507	3507	11.36
2	A₁	775	775	24.40
3	A₁	296	296	3.01
4	B₁	531i	531i	38.46
5	B₂	1284	1284	90.92
6	B₂	1008	1008	85.10

Atom	y (Å)	z (Å)
C1	0.000	0.699
H2	0.000	1.797
Cl3	1.534	-0.176
Cl4	-1.534	-0.176

	C1	H2	Cl3	Cl4
C1		1.0981	1.7659	1.7659
H2	1.0981		2.4992	2.4992
Cl3	1.7659	2.4992		3.0677
Cl4	1.7659	2.4992	3.0677

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

using model chemistry: wB97X-D/STO-3G

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	-948.527743
Energy at 298.15K	-948.528524
HF Energy	-948.527743
Nuclear repulsion energy	120.940992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3429	5.79
2	A'	799	799	32.05
3	A'	641	641	3.16
4	A'	294	294	2.30
5	A"	1302	1302	57.91
6	A"	968	968	121.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.016	0.747	0.000
H2	-0.656	1.626	0.000
Cl3	0.016	-0.180	1.523
Cl4	0.016	-0.180	-1.523

	C1	H2	Cl3	Cl4
C1		1.1069	1.7829	1.7829
H2	1.1069		2.4563	2.4563
Cl3	1.7829	2.4563		3.0464
Cl4	1.7829	2.4563	3.0464

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.705		Cl3	C1	Cl4	120.590
Cl4	C1	H2	119.705

Number	Element	Mulliken
1	C	-0.024
2	H	0.135
3	Cl	-0.055
4	Cl	-0.055

	x	y	z	Total
	0.000	0.000	1.425	1.425
CHELPG
AIM
ESP

<r²>	105.428
(<r²>)^1/2	10.268

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

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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