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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	-959.039348
Energy at 298.15K
HF Energy	-959.039348
Nuclear repulsion energy	124.851901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3152	0.38
2	A₁	745	717	8.59
3	A₁	311	300	0.27
4	B₁	346i	333i	57.31
5	B₂	1252	1205	52.82
6	B₂	908	874	172.87

Atom	y (Å)	z (Å)
C1	0.000	0.672
H2	0.000	1.752
Cl3	1.488	-0.170
Cl4	-1.488	-0.170

	C1	H2	Cl3	Cl4
C1		1.0796	1.7101	1.7101
H2	1.0796		2.4308	2.4308
Cl3	1.7101	2.4308		2.9764
Cl4	1.7101	2.4308	2.9764

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-959.040028
Energy at 298.15K	-959.040793
HF Energy	-959.040028
Nuclear repulsion energy	124.664131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3116	0.88
2	A'	751	723	14.07
3	A'	462	445	29.20
4	A'	305	293	0.71
5	A"	1256	1209	45.10
6	A"	876	844	198.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.695	0.000
H2	-0.468	1.665	0.000
Cl3	0.012	-0.172	1.485
Cl4	0.012	-0.172	-1.485

	C1	H2	Cl3	Cl4
C1		1.0826	1.7195	1.7195
H2	1.0826		2.4106	2.4106
Cl3	1.7195	2.4106		2.9703
Cl4	1.7195	2.4106	2.9703

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.511		Cl3	C1	Cl4	120.978
Cl4	C1	H2	119.511

Number	Element	Mulliken
1	C	-0.336
2	H	0.218
3	Cl	0.059
4	Cl	0.059

	x	y	z	Total
	0.000	0.000	0.981	0.981
CHELPG
AIM
ESP

<r²>	101.439
(<r²>)^1/2	10.072

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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