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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	-958.977526
Energy at 298.15K
HF Energy	-958.977526
Nuclear repulsion energy	125.638478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3151	0.00
2	A₁	757	730	8.56
3	A₁	317	305	0.14
4	B₁	330i	317i	60.68
5	B₂	1250	1204	47.31
6	B₂	924	890	177.17

Atom	y (Å)	z (Å)
C1	0.000	0.669
H2	0.000	1.746
Cl3	1.478	-0.169
Cl4	-1.478	-0.169

	C1	H2	Cl3	Cl4
C1		1.0774	1.6993	1.6993
H2	1.0774		2.4197	2.4197
Cl3	1.6993	2.4197		2.9564
Cl4	1.6993	2.4197	2.9564

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

using model chemistry: B3PW91/6-311G**

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	-958.978077
Energy at 298.15K	-958.978847
HF Energy	-958.978077
Nuclear repulsion energy	125.483869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3118	1.60
2	A'	762	734	13.28
3	A'	442	426	35.34
4	A'	310	299	1.18
5	A"	1256	1210	40.90
6	A"	896	863	200.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.689	0.000
H2	-0.448	1.666	0.000
Cl3	0.011	-0.171	1.476
Cl4	0.011	-0.171	-1.476

	C1	H2	Cl3	Cl4
C1		1.0802	1.7074	1.7074
H2	1.0802		2.4004	2.4004
Cl3	1.7074	2.4004		2.9510
Cl4	1.7074	2.4004	2.9510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.559		Cl3	C1	Cl4	120.883
Cl4	C1	H2	119.559

Number	Element	Mulliken
1	C	-0.301
2	H	0.224
3	Cl	0.038
4	Cl	0.038

	x	y	z	Total
	0.000	0.000	0.961	0.961
CHELPG
AIM
ESP

<r²>	100.351
(<r²>)^1/2	10.018

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

using model chemistry: B3PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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