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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	-959.039071
Energy at 298.15K
HF Energy	-959.039071
Nuclear repulsion energy	122.100798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3356	3201	0.77
2	A₁	707	675	14.61
3	A₁	298	284	0.70
4	B₁	353i	337i	98.86
5	B₂	1242	1185	54.06
6	B₂	885	844	166.25

Atom	y (Å)	z (Å)
C1	0.000	0.697
H2	0.000	1.771
Cl3	1.521	-0.175
Cl4	-1.521	-0.175

	C1	H2	Cl3	Cl4
C1		1.0746	1.7529	1.7529
H2	1.0746		2.4700	2.4700
Cl3	1.7529	2.4700		3.0417
Cl4	1.7529	2.4700	3.0417

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

using model chemistry: B1B95/6-31G

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	-959.039849
Energy at 298.15K	-959.040578
HF Energy	-959.039849
Nuclear repulsion energy	121.815867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3155	1.12
2	A'	721	687	25.57
3	A'	463	442	39.74
4	A'	293	279	0.91
5	A"	1254	1196	42.38
6	A"	849	810	191.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.722	0.000
H2	-0.486	1.678	0.000
Cl3	0.012	-0.177	1.519
Cl4	0.012	-0.177	-1.519

	C1	H2	Cl3	Cl4
C1		1.0784	1.7646	1.7646
H2	1.0784		2.4484	2.4484
Cl3	1.7646	2.4484		3.0376
Cl4	1.7646	2.4484	3.0376

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.818		Cl3	C1	Cl4	120.365
Cl4	C1	H2	119.818

Number	Element	Mulliken
1	C	-0.525
2	H	0.256
3	Cl	0.134
4	Cl	0.134

	x	y	z	Total
	0.000	0.000	1.260	1.260
CHELPG
AIM
ESP

<r²>	105.050
(<r²>)^1/2	10.249

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

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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