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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	-958.712609
Energy at 298.15K
HF Energy	-958.712609
Nuclear repulsion energy	125.790341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3158	0.99
2	A₁	772	742	6.84
3	A₁	312	300	0.38
4	B₁	364i	350i	35.63
5	B₂	1217	1171	53.48
6	B₂	947	910	139.87

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.760
Cl3	1.473	-0.171
Cl4	-1.473	-0.171

	C1	H2	Cl3	Cl4
C1		1.0852	1.6987	1.6987
H2	1.0852		2.4289	2.4289
Cl3	1.6987	2.4289		2.9462
Cl4	1.6987	2.4289	2.9462

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-958.713442
Energy at 298.15K	-958.714251
HF Energy	-958.713442
Nuclear repulsion energy	125.649859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3114	0.66
2	A'	776	746	11.41
3	A'	484	466	21.94
4	A'	305	293	0.58
5	A"	1219	1172	41.65
6	A"	914	879	166.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.700	0.000
H2	-0.497	1.662	0.000
Cl3	0.012	-0.172	1.469
Cl4	0.012	-0.172	-1.469

	C1	H2	Cl3	Cl4
C1		1.0888	1.7083	1.7083
H2	1.0888		2.4047	2.4047
Cl3	1.7083	2.4047		2.9377
Cl4	1.7083	2.4047	2.9377

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.866		Cl3	C1	Cl4	120.268
Cl4	C1	H2	119.866

Number	Element	Mulliken
1	C	0.002
2	H	-0.077
3	Cl	0.037
4	Cl	0.037

	x	y	z	Total
	0.000	0.000	0.953	0.953
CHELPG
AIM
ESP

<r²>	99.798
(<r²>)^1/2	9.990

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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