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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	-948.141042
Energy at 298.15K
HF Energy	-948.119562
Nuclear repulsion energy	120.542272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3506	3506	8.50
2	A₁	778	778	22.30
3	A₁	293	293	3.28
4	B₁	569i	569i	35.61
5	B₂	1295	1295	99.81
6	B₂	1020	1020	72.52

Atom	y (Å)	z (Å)
C1	0.000	0.702
H2	0.000	1.800
Cl3	1.541	-0.177
Cl4	-1.541	-0.177

	C1	H2	Cl3	Cl4
C1		1.0988	1.7739	1.7739
H2	1.0988		2.5069	2.5069
Cl3	1.7739	2.5069		3.0821
Cl4	1.7739	2.5069	3.0821

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

using model chemistry: B2PLYP=FULL/STO-3G

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	-948.144829
Energy at 298.15K	-948.145629
HF Energy	-948.122727
Nuclear repulsion energy	120.482249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3435	3.61
2	A'	805	805	28.34
3	A'	677	677	2.43
4	A'	289	289	2.55
5	A"	1305	1305	62.41
6	A"	980	980	109.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.752	0.000
H2	-0.667	1.623	0.000
Cl3	0.017	-0.180	1.529
Cl4	0.017	-0.180	-1.529

	C1	H2	Cl3	Cl4
C1		1.1074	1.7906	1.7906
H2	1.1074		2.4610	2.4610
Cl3	1.7906	2.4610		3.0578
Cl4	1.7906	2.4610	3.0578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.685		Cl3	C1	Cl4	120.630
Cl4	C1	H2	119.685

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	114.171		Cl3	C1	Cl4	117.268
Cl4	C1	H2	114.171

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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