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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	-957.443876
Energy at 298.15K
HF Energy	-957.272790
Nuclear repulsion energy	119.398769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3198	1.59
2	A₁	674	651	13.76
3	A₁	288	278	0.53
4	B₁	565i	546i	99.74
5	B₂	1248	1204	50.91
6	B₂	854	824	135.90

Atom	y (Å)	z (Å)
C1	0.000	0.713
H2	0.000	1.798
Cl3	1.556	-0.179
Cl4	-1.556	-0.179

	C1	H2	Cl3	Cl4
C1		1.0854	1.7935	1.7935
H2	1.0854		2.5158	2.5158
Cl3	1.7935	2.5158		3.1128
Cl4	1.7935	2.5158	3.1128

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

using model chemistry: MP2/SDD

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	-957.446841
Energy at 298.15K	-957.447634
HF Energy	-957.274477
Nuclear repulsion energy	118.947523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3138	8.25
2	A'	729	704	25.44
3	A'	599	578	11.85
4	A'	279	270	0.51
5	A"	1255	1211	43.26
6	A"	797	770	159.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	0.753	0.000
H2	-0.608	1.648	0.000
Cl3	0.015	-0.181	1.553
Cl4	0.015	-0.181	-1.553

	C1	H2	Cl3	Cl4
C1		1.0909	1.8126	1.8126
H2	1.0909		2.4795	2.4795
Cl3	1.8126	2.4795		3.1068
Cl4	1.8126	2.4795	3.1068

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.797		Cl3	C1	Cl4	120.406
Cl4	C1	H2	119.797

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	115.014		Cl3	C1	Cl4	117.959
Cl4	C1	H2	115.014

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

using model chemistry: MP2/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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