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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	-957.768938
Energy at 298.15K
HF Energy	-957.358370
Nuclear repulsion energy	125.458954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3347	3151	0.04
2	A₁	775	729	9.66
3	A₁	319	301	0.58
4	B₁	398i	375i	50.63
5	B₂	1306	1229	63.62
6	B₂	966	909	122.52

Atom	y (Å)	z (Å)
C1	0.000	0.671
H2	0.000	1.746
Cl3	1.480	-0.170
Cl4	-1.480	-0.170

	C1	H2	Cl3	Cl4
C1		1.0745	1.7025	1.7025
H2	1.0745		2.4209	2.4209
Cl3	1.7025	2.4209		2.9602
Cl4	1.7025	2.4209	2.9602

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

using model chemistry: QCISD/6-31G**

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	-957.769843
Energy at 298.15K	-957.770691
HF Energy	-957.359749
Nuclear repulsion energy	125.345844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3115	2.69
2	A'	782	736	14.80
3	A'	520	489	23.48
4	A'	313	295	0.68
5	A"	1310	1233	53.60
6	A"	938	883	145.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.695	0.000
H2	-0.476	1.656	0.000
Cl3	0.012	-0.171	1.476
Cl4	0.012	-0.171	-1.476

	C1	H2	Cl3	Cl4
C1		1.0778	1.7112	1.7112
H2	1.0778		2.3988	2.3988
Cl3	1.7112	2.3988		2.9516
Cl4	1.7112	2.3988	2.9516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.614		Cl3	C1	Cl4	120.772
Cl4	C1	H2	119.614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.822		Cl3	C1	Cl4	119.186
Cl4	C1	H2	116.822

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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