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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	-958.580089
Energy at 298.15K
HF Energy	-958.580089
Nuclear repulsion energy	124.841325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3174	0.01
2	A₁	744	734	8.83
3	A₁	309	304	0.27
4	B₁	336i	331i	62.61
5	B₂	1226	1208	47.91
6	B₂	906	893	166.43

Atom	y (Å)	z (Å)
C1	0.000	0.669
H2	0.000	1.757
Cl3	1.489	-0.170
Cl4	-1.489	-0.170

	C1	H2	Cl3	Cl4
C1		1.0879	1.7089	1.7089
H2	1.0879		2.4351	2.4351
Cl3	1.7089	2.4351		2.9774
Cl4	1.7089	2.4351	2.9774

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

using model chemistry: PBEPBE/6-31G*

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	-958.580759
Energy at 298.15K	-958.581493
HF Energy	-958.580759
Nuclear repulsion energy	124.643542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3132	2.03
2	A'	750	739	14.73
3	A'	446	439	33.89
4	A'	301	297	0.95
5	A"	1230	1213	39.61
6	A"	873	860	190.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.693	0.000
H2	-0.479	1.668	0.000
Cl3	0.012	-0.171	1.486
Cl4	0.012	-0.171	-1.486

	C1	H2	Cl3	Cl4
C1		1.0911	1.7188	1.7188
H2	1.0911		2.4145	2.4145
Cl3	1.7188	2.4145		2.9710
Cl4	1.7188	2.4145	2.9710

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.412		Cl3	C1	Cl4	121.176
Cl4	C1	H2	119.412

Number	Element	Mulliken
1	C	-0.396
2	H	0.240
3	Cl	0.078
4	Cl	0.078

	x	y	z	Total
	0.000	0.000	0.923	0.923
CHELPG
AIM
ESP

<r²>	101.064
(<r²>)^1/2	10.053

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

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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