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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	-948.075902
Energy at 298.15K
HF Energy	-948.075902
Nuclear repulsion energy	120.330710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3112	9.22
2	A₁	758	693	20.96
3	A₁	288	263	2.46
4	B₁	534i	488i	45.13
5	B₂	1238	1131	81.39
6	B₂	985	900	94.93

Atom	y (Å)	z (Å)
C1	0.000	0.699
H2	0.000	1.804
Cl3	1.545	-0.176
Cl4	-1.545	-0.176

	C1	H2	Cl3	Cl4
C1		1.1041	1.7758	1.7758
H2	1.1041		2.5113	2.5113
Cl3	1.7758	2.5113		3.0895
Cl4	1.7758	2.5113	3.0895

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

using model chemistry: PBEPBE/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	-948.079893
Energy at 298.15K	-948.080645
HF Energy	-948.079893
Nuclear repulsion energy	120.041171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3021	3.03
2	A'	793	724	29.82
3	A'	644	588	3.65
4	A'	282	257	1.72
5	A"	1248	1140	43.82
6	A"	933	853	134.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	0.757	0.000
H2	-0.711	1.600	0.000
Cl3	0.018	-0.181	1.534
Cl4	0.018	-0.181	-1.534

	C1	H2	Cl3	Cl4
C1		1.1153	1.7978	1.7978
H2	1.1153		2.4613	2.4613
Cl3	1.7978	2.4613		3.0685
Cl4	1.7978	2.4613	3.0685

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.555		Cl3	C1	Cl4	120.889
Cl4	C1	H2	119.555

Number	Element	Mulliken
1	C	-0.041
2	H	0.134
3	Cl	-0.047
4	Cl	-0.047

	x	y	z	Total
	0.000	0.000	1.292	1.292
CHELPG
AIM
ESP

<r²>	106.496
(<r²>)^1/2	10.320

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

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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