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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	-958.635542
Energy at 298.15K
HF Energy	-958.635542
Nuclear repulsion energy	124.761892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3174	0.59
2	A₁	741	736	5.36
3	A₁	302	300	0.24
4	B₁	357i	355i	37.03
5	B₂	1171	1164	46.29
6	B₂	899	893	149.35

Atom	y (Å)	z (Å)
C1	0.000	0.678
H2	0.000	1.771
Cl3	1.486	-0.172
Cl4	-1.486	-0.172

	C1	H2	Cl3	Cl4
C1		1.0930	1.7120	1.7120
H2	1.0930		2.4460	2.4460
Cl3	1.7120	2.4460		2.9727
Cl4	1.7120	2.4460	2.9727

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

using model chemistry: PBEPBEultrafine/aug-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	-958.636455
Energy at 298.15K	-958.637212
HF Energy	-958.636455
Nuclear repulsion energy	124.569999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3122	0.55
2	A'	746	742	10.44
3	A'	472	469	22.35
4	A'	295	293	0.46
5	A"	1172	1165	34.55
6	A"	861	856	176.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.706	0.000
H2	-0.524	1.663	0.000
Cl3	0.013	-0.173	1.482
Cl4	0.013	-0.173	-1.482

	C1	H2	Cl3	Cl4
C1		1.0972	1.7233	1.7233
H2	1.0972		2.4199	2.4199
Cl3	1.7233	2.4199		2.9640
Cl4	1.7233	2.4199	2.9640

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.751		Cl3	C1	Cl4	120.498
Cl4	C1	H2	119.751

Number	Element	Mulliken
1	C	0.040
2	H	-0.150
3	Cl	0.055
4	Cl	0.055

	x	y	z	Total
	0.000	0.000	0.866	0.866
CHELPG
AIM
ESP

<r²>	101.282
(<r²>)^1/2	10.064

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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