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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	-959.051192
Energy at 298.15K
HF Energy	-959.051192
Nuclear repulsion energy	123.725976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3172	0.54
2	A₁	706	704	7.35
3	A₁	301	300	0.07
4	B₁	378i	377i	64.91
5	B₂	1213	1210	43.13
6	B₂	841	839	188.57

Atom	y (Å)	z (Å)
C1	0.000	0.676
H2	0.000	1.760
Cl3	1.503	-0.171
Cl4	-1.503	-0.171

	C1	H2	Cl3	Cl4
C1		1.0836	1.7255	1.7255
H2	1.0836		2.4471	2.4471
Cl3	1.7255	2.4471		3.0058
Cl4	1.7255	2.4471	3.0058

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

using model chemistry: BLYP/6-311G*

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	-959.052268
Energy at 298.15K	-959.052997
HF Energy	-959.052268
Nuclear repulsion energy	123.401920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3126	4.07
2	A'	720	718	16.26
3	A'	482	481	29.85
4	A'	295	294	0.32
5	A"	1221	1218	33.77
6	A"	797	795	220.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.706	0.000
H2	-0.530	1.648	0.000
Cl3	0.013	-0.173	1.500
Cl4	0.013	-0.173	-1.500

	C1	H2	Cl3	Cl4
C1		1.0874	1.7390	1.7390
H2	1.0874		2.4215	2.4215
Cl3	1.7390	2.4215		3.0002
Cl4	1.7390	2.4215	3.0002

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.422		Cl3	C1	Cl4	121.155
Cl4	C1	H2	119.422

Number	Element	Mulliken
1	C	-0.382
2	H	0.287
3	Cl	0.047
4	Cl	0.047

	x	y	z	Total
	0.000	0.000	0.918	0.918
CHELPG
AIM
ESP

<r²>	103.209
(<r²>)^1/2	10.159

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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