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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	-958.989396
Energy at 298.15K
HF Energy	-958.989396
Nuclear repulsion energy	124.226829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3169	0.08
2	A₁	713	710	7.50
3	A₁	295	294	0.34
4	B₁	374i	372i	37.90
5	B₂	1180	1173	45.43
6	B₂	858	853	155.46

Atom	y (Å)	z (Å)
C1	0.000	0.676
H2	0.000	1.761
Cl3	1.496	-0.171
Cl4	-1.496	-0.171

	C1	H2	Cl3	Cl4
C1		1.0848	1.7187	1.7187
H2	1.0848		2.4430	2.4430
Cl3	1.7187	2.4430		2.9913
Cl4	1.7187	2.4430	2.9913

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

using model chemistry: BLYP/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	-958.990412
Energy at 298.15K	-958.991138
HF Energy	-958.990412
Nuclear repulsion energy	123.923298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3119	1.80
2	A'	726	722	13.94
3	A'	476	474	19.06
4	A'	290	288	0.31
5	A"	1184	1178	36.41
6	A"	817	812	182.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.705	0.000
H2	-0.523	1.653	0.000
Cl3	0.013	-0.173	1.492
Cl4	0.013	-0.173	-1.492

	C1	H2	Cl3	Cl4
C1		1.0891	1.7318	1.7318
H2	1.0891		2.4189	2.4189
Cl3	1.7318	2.4189		2.9849
Cl4	1.7318	2.4189	2.9849

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.518		Cl3	C1	Cl4	120.964
Cl4	C1	H2	119.518

Number	Element	Mulliken
1	C	-0.052
2	H	0.160
3	Cl	-0.054
4	Cl	-0.054

	x	y	z	Total
	0.000	0.000	0.912	0.912
CHELPG
AIM
ESP

<r²>	101.793
(<r²>)^1/2	10.089

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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