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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	-958.701623
Energy at 298.15K
HF Energy	-958.701623
Nuclear repulsion energy	125.839966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3300	3151	0.51
2	A₁	771	736	9.02
3	A₁	319	304	0.31
4	B₁	317i	302i	57.31
5	B₂	1262	1205	52.81
6	B₂	947	905	164.58

Atom	y (Å)	z (Å)
C1	0.000	0.668
H2	0.000	1.747
Cl3	1.476	-0.169
Cl4	-1.476	-0.169

	C1	H2	Cl3	Cl4
C1		1.0797	1.6964	1.6964
H2	1.0797		2.4188	2.4188
Cl3	1.6964	2.4188		2.9510
Cl4	1.6964	2.4188	2.9510

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

using model chemistry: HSEh1PBE/6-31+G**

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	-958.702080
Energy at 298.15K	-958.702843
HF Energy	-958.702080
Nuclear repulsion energy	125.729229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3121	0.80
2	A'	775	740	13.00
3	A'	428	409	32.40
4	A'	310	296	1.63
5	A"	1267	1209	46.28
6	A"	924	882	185.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.685	0.000
H2	-0.427	1.675	0.000
Cl3	0.011	-0.170	1.473
Cl4	0.011	-0.170	-1.473

	C1	H2	Cl3	Cl4
C1		1.0821	1.7032	1.7032
H2	1.0821		2.4012	2.4012
Cl3	1.7032	2.4012		2.9454
Cl4	1.7032	2.4012	2.9454

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.564		Cl3	C1	Cl4	120.872
Cl4	C1	H2	119.564

Number	Element	Mulliken
1	C	-0.403
2	H	0.238
3	Cl	0.082
4	Cl	0.082

	x	y	z	Total
	0.000	0.000	0.996	0.996
CHELPG
AIM
ESP

<r²>	99.981
(<r²>)^1/2	9.999

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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