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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	-958.776041
Energy at 298.15K	-958.771675
HF Energy	-959.043739
Nuclear repulsion energy	125.408005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3151	0.32
2	A₁	744	718	8.45
3	A₁	306	296	0.45
4	B₁	359i	346i	37.24
5	B₂	1222	1179	50.38
6	B₂	907	876	149.08

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.750
Cl3	1.481	-0.170
Cl4	-1.481	-0.170

	C1	H2	Cl3	Cl4
C1		1.0782	1.7030	1.7030
H2	1.0782		2.4243	2.4243
Cl3	1.7030	2.4243		2.9612
Cl4	1.7030	2.4243	2.9612

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

using model chemistry: G4

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	-958.775654
Energy at 298.15K	-958.776556
HF Energy	-959.044497
Nuclear repulsion energy	125.198519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3112	1.33
2	A'	753	727	13.63
3	A'	472	456	20.92
4	A'	300	290	0.52
5	A"	1226	1184	42.16
6	A"	874	844	172.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.696	0.000
H2	-0.481	1.659	0.000
Cl3	0.012	-0.172	1.477
Cl4	0.012	-0.172	-1.477

	C1	H2	Cl3	Cl4
C1		1.0817	1.7133	1.7133
H2	1.0817		2.4034	2.4034
Cl3	1.7133	2.4034		2.9546
Cl4	1.7133	2.4034	2.9546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.632		Cl3	C1	Cl4	120.735
Cl4	C1	H2	119.632

Number	Element	Mulliken
1	C	-0.076
2	H	0.180
3	Cl	-0.052
4	Cl	-0.052

	x	y	z	Total
	0.000	0.000	0.967	0.967
CHELPG
AIM
ESP

<r²>	100.184
(<r²>)^1/2	10.009

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

using model chemistry: G4

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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