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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	-957.824473
Energy at 298.15K
HF Energy	-957.402239
Nuclear repulsion energy	124.637958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3155	0.02
2	A₁	758	727	10.06
3	A₁	310	297	0.50
4	B₁	440i	422i	46.66
5	B₂	1243	1193	60.16
6	B₂	947	909	122.60

Atom	y (Å)	z (Å)
C1	0.000	0.680
H2	0.000	1.770
Cl3	1.488	-0.172
Cl4	-1.488	-0.172

	C1	H2	Cl3	Cl4
C1		1.0901	1.7142	1.7142
H2	1.0901		2.4461	2.4461
Cl3	1.7142	2.4461		2.9756
Cl4	1.7142	2.4461	2.9756

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

using model chemistry: QCISD/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	-957.825860
Energy at 298.15K	-957.826715
HF Energy	-957.404234
Nuclear repulsion energy	124.514466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3109	2.51
2	A'	766	735	16.00
3	A'	555	533	18.60
4	A'	305	293	0.45
5	A"	1248	1197	46.34
6	A"	913	876	151.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.708	0.000
H2	-0.532	1.657	0.000
Cl3	0.013	-0.174	1.482
Cl4	0.013	-0.174	-1.482

	C1	H2	Cl3	Cl4
C1		1.0942	1.7248	1.7248
H2	1.0942		2.4177	2.4177
Cl3	1.7248	2.4177		2.9649
Cl4	1.7248	2.4177	2.9649

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.785		Cl3	C1	Cl4	120.429
Cl4	C1	H2	119.785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.310		Cl3	C1	Cl4	118.520
Cl4	C1	H2	116.310

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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