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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	-959.049127
Energy at 298.15K
HF Energy	-959.049127
Nuclear repulsion energy	123.452431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3178	0.00
2	A₁	703	701	8.42
3	A₁	296	295	0.13
4	B₁	373i	372i	62.39
5	B₂	1197	1194	42.58
6	B₂	835	833	181.68

Atom	y (Å)	z (Å)
C1	0.000	0.679
H2	0.000	1.762
Cl3	1.506	-0.172
Cl4	-1.506	-0.172

	C1	H2	Cl3	Cl4
C1		1.0821	1.7299	1.7299
H2	1.0821		2.4506	2.4506
Cl3	1.7299	2.4506		3.0121
Cl4	1.7299	2.4506	3.0121

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

using model chemistry: BLYP/TZVP

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	-959.050140
Energy at 298.15K	-959.050863
HF Energy	-959.050140
Nuclear repulsion energy	123.164361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3131	1.97
2	A'	715	713	16.31
3	A'	480	478	26.30
4	A'	289	289	0.33
5	A"	1201	1198	34.40
6	A"	794	792	208.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.708	0.000
H2	-0.524	1.653	0.000
Cl3	0.013	-0.174	1.503
Cl4	0.013	-0.174	-1.503

	C1	H2	Cl3	Cl4
C1		1.0860	1.7427	1.7427
H2	1.0860		2.4253	2.4253
Cl3	1.7427	2.4253		3.0059
Cl4	1.7427	2.4253	3.0059

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.472		Cl3	C1	Cl4	121.056
Cl4	C1	H2	119.472

Number	Element	Mulliken
1	C	-0.233
2	H	0.205
3	Cl	0.014
4	Cl	0.014

	x	y	z	Total
	0.000	0.000	0.835	0.835
CHELPG
AIM
ESP

<r²>	103.256
(<r²>)^1/2	10.161

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

using model chemistry: BLYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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