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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	-956.511205
Energy at 298.15K
HF Energy	-956.511205
Nuclear repulsion energy	126.419324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3158	1.55
2	A₁	771	759	5.62
3	A₁	315	310	0.17
4	B₁	206i	203i	68.83
5	B₂	1211	1193	40.43
6	B₂	946	932	168.14

Atom	y (Å)	z (Å)
C1	0.000	0.663
H2	0.000	1.752
Cl3	1.468	-0.169
Cl4	-1.468	-0.169

	C1	H2	Cl3	Cl4
C1		1.0896	1.6872	1.6872
H2	1.0896		2.4178	2.4178
Cl3	1.6872	2.4178		2.9364
Cl4	1.6872	2.4178	2.9364

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

using model chemistry: LSDA/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	-956.511315
Energy at 298.15K	-956.511922
HF Energy	-956.511315
Nuclear repulsion energy	126.360554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3140	1.02
2	A'	772	760	7.43
3	A'	327	322	14.25
4	A'	270	266	40.18
5	A"	1212	1194	36.86
6	A"	932	918	179.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.673	0.000
H2	-0.324	1.712	0.000
Cl3	0.008	-0.169	1.466
Cl4	0.008	-0.169	-1.466

	C1	H2	Cl3	Cl4
C1		1.0910	1.6911	1.6911
H2	1.0910		2.4085	2.4085
Cl3	1.6911	2.4085		2.9329
Cl4	1.6911	2.4085	2.9329

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.521		Cl3	C1	Cl4	120.957
Cl4	C1	H2	119.521

Number	Element	Mulliken
1	C	-0.446
2	H	0.249
3	Cl	0.098
4	Cl	0.098

	x	y	z	Total
	0.000	0.000	0.839	0.839
CHELPG
AIM
ESP

<r²>	99.237
(<r²>)^1/2	9.962

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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