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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	-957.819768
Energy at 298.15K
HF Energy	-957.402275
Nuclear repulsion energy	124.854213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3160	0.03
2	A₁	765	732	11.35
3	A₁	313	299	0.52
4	B₁	445i	426i	45.73
5	B₂	1255	1201	62.86
6	B₂	959	918	121.95

Atom	y (Å)	z (Å)
C1	0.000	0.678
H2	0.000	1.767
Cl3	1.485	-0.172
Cl4	-1.485	-0.172

	C1	H2	Cl3	Cl4
C1		1.0895	1.7110	1.7110
H2	1.0895		2.4424	2.4424
Cl3	1.7110	2.4424		2.9706
Cl4	1.7110	2.4424	2.9706

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

using model chemistry: CCD/cc-pVDZ

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	-957.821165
Energy at 298.15K	-957.822033
HF Energy	-957.404261
Nuclear repulsion energy	124.707515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3111	2.49
2	A'	772	739	17.39
3	A'	561	537	17.62
4	A'	307	294	0.46
5	A"	1258	1204	49.51
6	A"	924	884	148.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.706	0.000
H2	-0.527	1.657	0.000
Cl3	0.013	-0.173	1.480
Cl4	0.013	-0.173	-1.480

	C1	H2	Cl3	Cl4
C1		1.0937	1.7218	1.7218
H2	1.0937		2.4153	2.4153
Cl3	1.7218	2.4153		2.9604
Cl4	1.7218	2.4153	2.9604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.763		Cl3	C1	Cl4	120.474
Cl4	C1	H2	119.763

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.371		Cl3	C1	Cl4	118.563
Cl4	C1	H2	116.371

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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