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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	-957.899699
Energy at 298.15K
HF Energy	-957.371530
Nuclear repulsion energy	125.765990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3143	0.99
2	A₁	766	726	8.26
3	A₁	312	295	0.56
4	B₁	405i	384i	37.20
5	B₂	1257	1191	56.21
6	B₂	954	904	118.62

Atom	y (Å)	z (Å)
C1	0.000	0.675
H2	0.000	1.751
Cl3	1.474	-0.171
Cl4	-1.474	-0.171

	C1	H2	Cl3	Cl4
C1		1.0764	1.6994	1.6994
H2	1.0764		2.4220	2.4220
Cl3	1.6994	2.4220		2.9487
Cl4	1.6994	2.4220	2.9487

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

using model chemistry: QCISD/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	-957.900711
Energy at 298.15K	-957.901547
HF Energy	-957.373151
Nuclear repulsion energy	125.610167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3106	1.38
2	A'	775	734	13.42
3	A'	521	493	19.02
4	A'	306	290	0.50
5	A"	1262	1196	45.91
6	A"	925	876	142.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.700	0.000
H2	-0.493	1.655	0.000
Cl3	0.012	-0.172	1.470
Cl4	0.012	-0.172	-1.470

	C1	H2	Cl3	Cl4
C1		1.0800	1.7094	1.7094
H2	1.0800		2.3987	2.3987
Cl3	1.7094	2.3987		2.9399
Cl4	1.7094	2.3987	2.9399

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.826		Cl3	C1	Cl4	120.349
Cl4	C1	H2	119.826

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.810		Cl3	C1	Cl4	118.614
Cl4	C1	H2	116.810

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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