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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	-954.643056
Energy at 298.15K
HF Energy	-954.643056
Nuclear repulsion energy	124.719693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3164	0.08
2	A₁	722	697	10.76
3	A₁	309	298	0.33
4	B₁	281i	271i	81.34
5	B₂	1258	1215	40.61
6	B₂	874	844	168.80

Atom	y (Å)	z (Å)
C1	0.000	0.679
H2	0.000	1.758
Cl3	1.488	-0.172
Cl4	-1.488	-0.172

	C1	H2	Cl3	Cl4
C1		1.0785	1.7138	1.7138
H2	1.0785		2.4364	2.4364
Cl3	1.7138	2.4364		2.9752
Cl4	1.7138	2.4364	2.9752

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

using model chemistry: TPSSh/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	-954.643419
Energy at 298.15K	-954.644087
HF Energy	-954.643419
Nuclear repulsion energy	124.452526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3131	1.24
2	A'	728	703	18.10
3	A'	383	370	45.01
4	A'	303	292	2.47
5	A"	1266	1223	33.97
6	A"	842	813	186.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.699	0.000
H2	-0.422	1.690	0.000
Cl3	0.011	-0.173	1.486
Cl4	0.011	-0.173	-1.486

	C1	H2	Cl3	Cl4
C1		1.0813	1.7232	1.7232
H2	1.0813		2.4221	2.4221
Cl3	1.7232	2.4221		2.9730
Cl4	1.7232	2.4221	2.9730

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.773		Cl3	C1	Cl4	120.454
Cl4	C1	H2	119.773

Number	Element	Mulliken
1	C	-0.451
2	H	0.291
3	Cl	0.080
4	Cl	0.080

	x	y	z	Total
	0.000	0.000	1.009	1.009
CHELPG
AIM
ESP

<r²>	101.268
(<r²>)^1/2	10.063

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

using model chemistry: TPSSh/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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