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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	-958.996978
Energy at 298.15K
HF Energy	-958.996978
Nuclear repulsion energy	126.005872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3298	0.48
2	A₁	768	768	8.95
3	A₁	311	311	0.53
4	B₁	359i	359i	39.16
5	B₂	1225	1225	53.24
6	B₂	943	943	140.15

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.750
Cl3	1.472	-0.170
Cl4	-1.472	-0.170

	C1	H2	Cl3	Cl4
C1		1.0782	1.6955	1.6955
H2	1.0782		2.4191	2.4191
Cl3	1.6955	2.4191		2.9437
Cl4	1.6955	2.4191	2.9437

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-958.997581
Energy at 298.15K	-958.998378
HF Energy	-958.997581
Nuclear repulsion energy	125.863869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	1.33
2	A'	774	774	13.58
3	A'	478	478	23.19
4	A'	305	305	0.68
5	A"	1229	1229	45.66
6	A"	917	917	161.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.693	0.000
H2	-0.455	1.668	0.000
Cl3	0.011	-0.171	1.468
Cl4	0.011	-0.171	-1.468

	C1	H2	Cl3	Cl4
C1		1.0812	1.7039	1.7039
H2	1.0812		2.3997	2.3997
Cl3	1.7039	2.3997		2.9368
Cl4	1.7039	2.3997	2.9368

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.762		Cl3	C1	Cl4	120.477
Cl4	C1	H2	119.762

Number	Element	Mulliken
1	C	-0.120
2	H	0.209
3	Cl	-0.045
4	Cl	-0.045

	x	y	z	Total
	0.000	0.000	1.007	1.007
CHELPG
AIM
ESP

<r²>	99.248
(<r²>)^1/2	9.962

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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