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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	-959.051955
Energy at 298.15K
HF Energy	-959.051955
Nuclear repulsion energy	125.568998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3151	0.26
2	A₁	750	723	8.90
3	A₁	304	294	0.48
4	B₁	391i	378i	38.27
5	B₂	1221	1178	52.30
6	B₂	918	886	150.25

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.750
Cl3	1.478	-0.170
Cl4	-1.478	-0.170

	C1	H2	Cl3	Cl4
C1		1.0786	1.7009	1.7009
H2	1.0786		2.4232	2.4232
Cl3	1.7009	2.4232		2.9562
Cl4	1.7009	2.4232	2.9562

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-959.052959
Energy at 298.15K	-959.053753
HF Energy	-959.052959
Nuclear repulsion energy	125.363548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3106	1.79
2	A'	759	732	15.03
3	A'	505	488	19.72
4	A'	298	288	0.45
5	A"	1226	1183	42.30
6	A"	881	850	177.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.699	0.000
H2	-0.508	1.648	0.000
Cl3	0.013	-0.172	1.474
Cl4	0.013	-0.172	-1.474

	C1	H2	Cl3	Cl4
C1		1.0824	1.7121	1.7121
H2	1.0824		2.3992	2.3992
Cl3	1.7121	2.3992		2.9478
Cl4	1.7121	2.3992	2.9478

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.656		Cl3	C1	Cl4	120.688
Cl4	C1	H2	119.656

Number	Element	Mulliken
1	C	-0.132
2	H	0.205
3	Cl	-0.037
4	Cl	-0.037

	x	y	z	Total
	0.000	0.000	0.988	0.988
CHELPG
AIM
ESP

<r²>	99.873
(<r²>)^1/2	9.994

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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